4-[(3-bromophenyl)methylamino]butanoic acid

C11H14BrNO2 — CID 18072613

IUPAC4-[(3-bromophenyl)methylamino]butanoic acid
SMILESO=C(O)CCCNCc1cccc(Br)c1
InChIInChI=1S/C11H14BrNO2/c12-10-4-1-3-9(7-10)8-13-6-2-5-11(14)15/h1,3-4,7,13H,2,5-6,8H2,(H,14,15)
InChIKeyWXVCJAUCDFXMQH-UHFFFAOYSA-N
MW272.14 g/mol
LogP2.40
Rot. Bonds6

About 4-[(3-bromophenyl)methylamino]butanoic acid

4-[(3-bromophenyl)methylamino]butanoic acid (PubChem CID 18072613) has the molecular formula C11H14BrNO2 and a molecular weight of 272.14 g/mol. Its IUPAC name is 4-[(3-bromophenyl)methylamino]butanoic acid.

Molecular Properties

Compound Name4-[(3-bromophenyl)methylamino]butanoic acid
PubChem CID18072613
Molecular FormulaC11H14BrNO2
Molecular Weight272.14 g/mol
Exact Mass271.02
IUPAC Name4-[(3-bromophenyl)methylamino]butanoic acid
SMILESO=C(O)CCCNCc1cccc(Br)c1
InChIInChI=1S/C11H14BrNO2/c12-10-4-1-3-9(7-10)8-13-6-2-5-11(14)15/h1,3-4,7,13H,2,5-6,8H2,(H,14,15)
InChIKeyWXVCJAUCDFXMQH-UHFFFAOYSA-N
XLogP2.40
TPSA49.33 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.14
LogP ≤ 52.40
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-[[3-(hydroxymethyl)phenyl]methylamino]butanoic acid
CID 107230565
4-[(3-phenoxyphenyl)methylamino]butanoic acid
CID 60782758
5-[(3-bromophenyl)methylamino]pentan-1-ol;hydrochloride
CID 17211575
4-[(3-bromo-4-chlorophenyl)methylamino]butanoic acid
CID 83230166
4-[(4-bromo-3-methylphenyl)methylamino]butanoic acid
CID 66475053
N'-[(3-bromophenyl)methyl]-N-methylbutane-1,4-diamine
CID 115201979
2-[(3-bromophenyl)methylamino]ethanol;hydrochloride
CID 2960455
2-[(3-bromophenyl)methylamino]ethanol chloride
CID 53350733
4-[[3-(cyanomethoxy)phenyl]methylamino]butanoic acid
CID 54920383
5-[(3-bromophenyl)methylcarbamoylamino]hexanoic acid
CID 82848910
2-[[(3-bromophenyl)methylamino]methyl]prop-2-enoic acid
CID 103243958
4-[(5-bromothiophen-3-yl)methylamino]butanoic acid
CID 43473757

Frequently Asked Questions

What is the IUPAC name of 4-[(3-bromophenyl)methylamino]butanoic acid?
The IUPAC name of 4-[(3-bromophenyl)methylamino]butanoic acid (CID 18072613) is 4-[(3-bromophenyl)methylamino]butanoic acid.
What is the SMILES notation for 4-[(3-bromophenyl)methylamino]butanoic acid?
The canonical SMILES for 4-[(3-bromophenyl)methylamino]butanoic acid is O=C(O)CCCNCc1cccc(Br)c1.
What is the InChIKey of 4-[(3-bromophenyl)methylamino]butanoic acid?
The InChIKey is WXVCJAUCDFXMQH-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H14BrNO2/c12-10-4-1-3-9(7-10)8-13-6-2-5-11(14)15/h1,3-4,7,13H,2,5-6,8H2,(H,14,15).
What are the key properties of 4-[(3-bromophenyl)methylamino]butanoic acid?
4-[(3-bromophenyl)methylamino]butanoic acid has a molecular weight of 272.14 g/mol, XLogP of 2.40, 6 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(3-bromophenyl)methylamino]butanoic acid is sourced from PubChem (CID 18072613), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).