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Chemical ID: 7102547

Chemical ID:

7102547

Name [?]:

2-[(3-bromo-4,5-diethoxy-phenyl)methylamino]-2-methyl-propan-1-ol

SMILES [?]:

CCOc1cc(cc(c1OCC)Br)CNC(C)(C)CO

InChi [?]:

InChI=1/C15H24BrNO3/c1-5-19-13-8-11(9-17-15(3,4)10-18)7-12(16)14(13)20-6-2/h7-8,17-18H,5-6,9-10H2,1-4H3

InChi Info:

AuxInfo=1/0/N:1,12,17,18,2,11,7,5,14,19,6,8,4,9,16,13,15,20,3,10/E:(3,4)/rA:20nCCOCCCCCCOCCBrCNCCCCO/rB:s1;s2;s3;s4;d5;s6;d7;d4s8;s9;s10;s11;s8;s6;s14;s15;s16;s16;s16;s19;/rC:;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₁₅H₂₄BrNO₃
All Atoms:	44
Heavy Atoms:	20
Chiral Atoms:	0

ZAP Information [?]

Total:	8.36983
Area:	520.711
Solvation:	-4.64794
Coulombic:	-41.2597

Bond Count [?]

All:	20
Single:	17
Double:	3
Rotors:	8
Chiral:	0
Rigid Segments:	6

Chemical Properties

Molecular Weight:	346.26
H-Bond Donors:	2
H-Bond Acceptors:	4
XLogP:	2.91
LogP (Chemaxon):	2.59

Name Annotations

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Experimental Annotations

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Descriptor Annotations

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Chemical Mix	Source	External ID	Descriptor	Value