3-[(4-bromo-2-chlorophenyl)methyl-ethylamino]butanoic acid

C13H17BrClNO2 — CID 113471092

IUPAC3-[(4-bromo-2-chlorophenyl)methyl-ethylamino]butanoic acid
SMILESCCN(Cc1ccc(Br)cc1Cl)C(C)CC(=O)O
InChIInChI=1S/C13H17BrClNO2/c1-3-16(9(2)6-13(17)18)8-10-4-5-11(14)7-12(10)15/h4-5,7,9H,3,6,8H2,1-2H3,(H,17,18)
InChIKeyXIRCJMKWQNOEAP-UHFFFAOYSA-N
MW334.64 g/mol
LogP3.79
Rot. Bonds6

About 3-[(4-bromo-2-chlorophenyl)methyl-ethylamino]butanoic acid

3-[(4-bromo-2-chlorophenyl)methyl-ethylamino]butanoic acid (PubChem CID 113471092) has the molecular formula C13H17BrClNO2 and a molecular weight of 334.64 g/mol. Its IUPAC name is 3-[(4-bromo-2-chlorophenyl)methyl-ethylamino]butanoic acid.

Molecular Properties

Compound Name3-[(4-bromo-2-chlorophenyl)methyl-ethylamino]butanoic acid
PubChem CID113471092
Molecular FormulaC13H17BrClNO2
Molecular Weight334.64 g/mol
Exact Mass333.01
IUPAC Name3-[(4-bromo-2-chlorophenyl)methyl-ethylamino]butanoic acid
SMILESCCN(Cc1ccc(Br)cc1Cl)C(C)CC(=O)O
InChIInChI=1S/C13H17BrClNO2/c1-3-16(9(2)6-13(17)18)8-10-4-5-11(14)7-12(10)15/h4-5,7,9H,3,6,8H2,1-2H3,(H,17,18)
InChIKeyXIRCJMKWQNOEAP-UHFFFAOYSA-N
XLogP3.79
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.64
LogP ≤ 53.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

3-[(2-chloro-4-nitrophenyl)methyl-ethylamino]butanoic acid
CID 62827100
3-[(2,3-dichlorophenyl)methyl-ethylamino]butanoic acid
CID 65060850
3-(5-bromo-2-chlorophenyl)-3-(diethylamino)propanoic acid
CID 114076990
3-[(5-chloro-2-hydroxyphenyl)methyl-ethylamino]butanoic acid
CID 65060942
2-[(4-bromo-2-chlorophenyl)methyl-propan-2-ylamino]acetamide
CID 48935476
3-[ethyl-[(2-hydroxyphenyl)methyl]amino]butanoic acid
CID 65060655
3-[(4-chloro-3-fluorophenyl)methyl-ethylamino]butanoic acid
CID 65060651
N-[(4-bromo-2-chlorophenyl)methyl]-N-propan-2-ylpentan-1-amine
CID 113471342
2-[(5-bromo-2-hydroxyphenyl)methyl-ethylamino]propanoic acid
CID 136529288
3-[ethyl-[(5-fluoro-2-methoxyphenyl)methyl]amino]butanoic acid
CID 62827812
N-[(4-bromo-2-chlorophenyl)methyl]-N-methylpropan-1-amine
CID 115598263
3-(4-bromophenyl)-3-(diethylamino)propanoic acid
CID 64527008

Frequently Asked Questions

What is the IUPAC name of 3-[(4-bromo-2-chlorophenyl)methyl-ethylamino]butanoic acid?
The IUPAC name of 3-[(4-bromo-2-chlorophenyl)methyl-ethylamino]butanoic acid (CID 113471092) is 3-[(4-bromo-2-chlorophenyl)methyl-ethylamino]butanoic acid.
What is the SMILES notation for 3-[(4-bromo-2-chlorophenyl)methyl-ethylamino]butanoic acid?
The canonical SMILES for 3-[(4-bromo-2-chlorophenyl)methyl-ethylamino]butanoic acid is CCN(Cc1ccc(Br)cc1Cl)C(C)CC(=O)O.
What is the InChIKey of 3-[(4-bromo-2-chlorophenyl)methyl-ethylamino]butanoic acid?
The InChIKey is XIRCJMKWQNOEAP-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17BrClNO2/c1-3-16(9(2)6-13(17)18)8-10-4-5-11(14)7-12(10)15/h4-5,7,9H,3,6,8H2,1-2H3,(H,17,18).
What are the key properties of 3-[(4-bromo-2-chlorophenyl)methyl-ethylamino]butanoic acid?
3-[(4-bromo-2-chlorophenyl)methyl-ethylamino]butanoic acid has a molecular weight of 334.64 g/mol, XLogP of 3.79, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(4-bromo-2-chlorophenyl)methyl-ethylamino]butanoic acid is sourced from PubChem (CID 113471092), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).