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Chemical ID: 5100695

Chemical ID:

5100695

Name [?]:

ethyl 3-amino-3-(2-bromo-4-methyl-phenyl)-propanoate

SMILES [?]:

CCOC(=O)CC(c1ccc(cc1Br)C)N

InChi [?]:

InChI=1/C12H16BrNO2/c1-3-16-12(15)7-11(14)9-5-4-8(2)6-10(9)13/h4-6,11H,3,7,14H2,1-2H3

InChi Info:

AuxInfo=1/0/N:1,15,2,10,9,12,6,11,8,13,7,4,14,16,5,3/rA:16cCCOCOCCCCCCCCBrCN/rB:s1;s2;s3;d4;s4;s6;s7;s8;d9;s10;d11;d8s12;s13;s11;s7;/rC:;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₁₂H₁₆BrNO₂
All Atoms:	16
Heavy Atoms:	16
Chiral Atoms:	1

ZAP Information [?]

Total:	8.52688
Area:	431.938
Solvation:	-2.27156
Coulombic:	-30.9477

Bond Count [?]

All:	16
Single:	12
Double:	4
Rotors:	5
Chiral:	0
Rigid Segments:	4

Chemical Properties

Molecular Weight:	286.165
H-Bond Donors:	2
H-Bond Acceptors:	3
XLogP:	2.77
LogP (Chemaxon):	2.59

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