4-[(3-bromo-4-chlorophenyl)methylamino]butanoic acid

C11H13BrClNO2 — CID 83230166

IUPAC4-[(3-bromo-4-chlorophenyl)methylamino]butanoic acid
SMILESO=C(O)CCCNCc1ccc(Cl)c(Br)c1
InChIInChI=1S/C11H13BrClNO2/c12-9-6-8(3-4-10(9)13)7-14-5-1-2-11(15)16/h3-4,6,14H,1-2,5,7H2,(H,15,16)
InChIKeyNHVCWVGIQADGRH-UHFFFAOYSA-N
MW306.59 g/mol
LogP3.06
Rot. Bonds6

About 4-[(3-bromo-4-chlorophenyl)methylamino]butanoic acid

4-[(3-bromo-4-chlorophenyl)methylamino]butanoic acid (PubChem CID 83230166) has the molecular formula C11H13BrClNO2 and a molecular weight of 306.59 g/mol. Its IUPAC name is 4-[(3-bromo-4-chlorophenyl)methylamino]butanoic acid.

Molecular Properties

Compound Name4-[(3-bromo-4-chlorophenyl)methylamino]butanoic acid
PubChem CID83230166
Molecular FormulaC11H13BrClNO2
Molecular Weight306.59 g/mol
Exact Mass304.98
IUPAC Name4-[(3-bromo-4-chlorophenyl)methylamino]butanoic acid
SMILESO=C(O)CCCNCc1ccc(Cl)c(Br)c1
InChIInChI=1S/C11H13BrClNO2/c12-9-6-8(3-4-10(9)13)7-14-5-1-2-11(15)16/h3-4,6,14H,1-2,5,7H2,(H,15,16)
InChIKeyNHVCWVGIQADGRH-UHFFFAOYSA-N
XLogP3.06
TPSA49.33 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.59
LogP ≤ 53.06
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

4-[(4-bromo-3-methylphenyl)methylamino]butanoic acid
CID 66475053
4-[(3-bromophenyl)methylamino]butanoic acid
CID 18072613
4-[(3-chloro-4-ethoxyphenyl)methylamino]butanoic acid
CID 102536590
2-[2-[(3-bromo-4-chlorophenyl)methylamino]ethoxy]acetamide
CID 114162017
3-[(3-bromo-4-chlorophenyl)methylamino]-N-butan-2-ylpropanamide
CID 83236196
N-[(3-bromo-4-chlorophenyl)methyl]-3-pyrrolidin-1-ylpropan-1-amine
CID 83235176
4-[[3-(hydroxymethyl)phenyl]methylamino]butanoic acid
CID 107230565
4-[(4,5-dibromofuran-2-yl)methylamino]butanoic acid
CID 62083449
4-[(5-bromothiophen-3-yl)methylamino]butanoic acid
CID 43473757
5-[(3-bromo-4-chlorobenzoyl)amino]pentanoic acid
CID 107997905
4-[(2-bromophenyl)methylamino]butanoic acid
CID 43473326
4-[(4-tert-butylphenyl)methylamino]butanoic acid
CID 16770044

Frequently Asked Questions

What is the IUPAC name of 4-[(3-bromo-4-chlorophenyl)methylamino]butanoic acid?
The IUPAC name of 4-[(3-bromo-4-chlorophenyl)methylamino]butanoic acid (CID 83230166) is 4-[(3-bromo-4-chlorophenyl)methylamino]butanoic acid.
What is the SMILES notation for 4-[(3-bromo-4-chlorophenyl)methylamino]butanoic acid?
The canonical SMILES for 4-[(3-bromo-4-chlorophenyl)methylamino]butanoic acid is O=C(O)CCCNCc1ccc(Cl)c(Br)c1.
What is the InChIKey of 4-[(3-bromo-4-chlorophenyl)methylamino]butanoic acid?
The InChIKey is NHVCWVGIQADGRH-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13BrClNO2/c12-9-6-8(3-4-10(9)13)7-14-5-1-2-11(15)16/h3-4,6,14H,1-2,5,7H2,(H,15,16).
What are the key properties of 4-[(3-bromo-4-chlorophenyl)methylamino]butanoic acid?
4-[(3-bromo-4-chlorophenyl)methylamino]butanoic acid has a molecular weight of 306.59 g/mol, XLogP of 3.06, 6 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(3-bromo-4-chlorophenyl)methylamino]butanoic acid is sourced from PubChem (CID 83230166), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).