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Chemical ID: 4288462

Chemical ID:

4288462

Name [?]:

N'-[(3-bromo-4-fluoro-phenyl)methyl]-N'-(3-dimethylaminopropyl)-N,N-dimethyl-propane-1,3-diamine

SMILES [?]:

CN(C)CCCN(CCCN(C)C)Cc1ccc(c(c1)Br)F

InChi [?]:

InChI=1/C17H29BrFN3/c1-20(2)9-5-11-22(12-6-10-21(3)4)14-15-7-8-17(19)16(18)13-15/h7-8,13H,5-6,9-12,14H2,1-4H3

InChi Info:

AuxInfo=1/0/N:1,3,12,13,5,9,16,17,4,10,6,8,20,14,15,19,18,21,22,2,11,7/E:(1,2,3,4)(5,6)(9,10)(11,12)(20,21)/rA:22nCNCCCCNCCCNCCCCCCCCCBrF/rB:s1;s2;s2;s4;s5;s6;s7;s8;s9;s10;s11;s11;s7;s14;s15;d16;s17;d18;d15s19;s19;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₁₇H₂₉BrFN₃
All Atoms:	22
Heavy Atoms:	22
Chiral Atoms:	0

ZAP Information [?]

Total:	11.3254
Area:	578.619
Solvation:	-3.14006
Coulombic:	-19.4708

Bond Count [?]

All:	22
Single:	19
Double:	3
Rotors:	10
Chiral:	0
Rigid Segments:	6

Chemical Properties

Molecular Weight:	374.335
H-Bond Donors:	0
H-Bond Acceptors:	3
XLogP:	3.15
LogP (Chemaxon):	2.93

Name Annotations

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Chemical	Mix Source	External ID	Descriptor	Value

Experimental Annotations

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Chemical Mix	Source	External ID	Descriptor	Value

Descriptor Annotations

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Chemical Mix	Source	External ID	Descriptor	Value