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Chemical ID: 7268646

Chemical ID:

7268646

Name [?]:

2-[3-(3-bromophenoxy)-2-hydroxy-propyl]aminobutan-1-ol

SMILES [?]:

CCC(CO)NCC(COc1cccc(c1)Br)O

InChi [?]:

InChI=1/C13H20BrNO3/c1-2-11(8-16)15-7-12(17)9-18-13-5-3-4-10(14)6-13/h3-6,11-12,15-17H,2,7-9H2,1H3

InChi Info:

AuxInfo=1/0/N:1,2,13,14,12,16,7,4,9,15,3,8,11,17,6,5,18,10/rA:18cCCCCONCCCOCCCCCCBrO/rB:s1;s2;s3;s4;s3;s6;s7;s8;s9;s10;s11;d12;s13;d14;d11s15;s15;s8;/rC:;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₁₃H₂₀BrNO₃
All Atoms:	38
Heavy Atoms:	18
Chiral Atoms:	2

ZAP Information [?]

Total:	6.01516
Area:	489.686
Solvation:	-6.22699
Coulombic:	-48.5692

Bond Count [?]

All:	18
Single:	15
Double:	3
Rotors:	8
Chiral:	0
Rigid Segments:	6

Chemical Properties

Molecular Weight:	318.207
H-Bond Donors:	3
H-Bond Acceptors:	4
XLogP:	1.79
LogP (Chemaxon):	2.27

Name Annotations

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Chemical	Mix Source	External ID	Descriptor	Value

Experimental Annotations

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Descriptor Annotations

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Chemical Mix	Source	External ID	Descriptor	Value