3-bromoaniline;butanoic acid

C10H14BrNO2 — CID 162142534

IUPAC3-bromoaniline;butanoic acid
SMILESCCCC(=O)O.Nc1cccc(Br)c1
InChIInChI=1S/C6H6BrN.C4H8O2/c7-5-2-1-3-6(8)4-5;1-2-3-4(5)6/h1-4H,8H2;2-3H2,1H3,(H,5,6)
InChIKeyZKCPUBXJNWHZEF-UHFFFAOYSA-N
MW260.13 g/mol
LogP2.90
Rot. Bonds2

About 3-bromoaniline;butanoic acid

3-bromoaniline;butanoic acid (PubChem CID 162142534) has the molecular formula C10H14BrNO2 and a molecular weight of 260.13 g/mol. Its IUPAC name is 3-bromoaniline;butanoic acid.

Molecular Properties

Compound Name3-bromoaniline;butanoic acid
PubChem CID162142534
Molecular FormulaC10H14BrNO2
Molecular Weight260.13 g/mol
Exact Mass259.02
IUPAC Name3-bromoaniline;butanoic acid
SMILESCCCC(=O)O.Nc1cccc(Br)c1
InChIInChI=1S/C6H6BrN.C4H8O2/c7-5-2-1-3-6(8)4-5;1-2-3-4(5)6/h1-4H,8H2;2-3H2,1H3,(H,5,6)
InChIKeyZKCPUBXJNWHZEF-UHFFFAOYSA-N
XLogP2.90
TPSA63.32 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500260.13
LogP ≤ 52.90
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

butanoic acid;3-chloroaniline
CID 174579608
1-(3-bromophenyl)butan-1-one
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CID 20836379
4-(3-bromo-N-propylanilino)butanoic acid
CID 100519019
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CID 143297174
(3-aminophenyl)boronic acid;butanedioic acid
CID 158531644
3-bromobenzoic acid;ethane
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N-[1-(3-bromophenyl)ethylidene]butanamide
CID 89273073
4-(3-aminophenyl)butanoic acid;hydrochloride
CID 11715486

Frequently Asked Questions

What is the IUPAC name of 3-bromoaniline;butanoic acid?
The IUPAC name of 3-bromoaniline;butanoic acid (CID 162142534) is 3-bromoaniline;butanoic acid.
What is the SMILES notation for 3-bromoaniline;butanoic acid?
The canonical SMILES for 3-bromoaniline;butanoic acid is CCCC(=O)O.Nc1cccc(Br)c1.
What is the InChIKey of 3-bromoaniline;butanoic acid?
The InChIKey is ZKCPUBXJNWHZEF-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H6BrN.C4H8O2/c7-5-2-1-3-6(8)4-5;1-2-3-4(5)6/h1-4H,8H2;2-3H2,1H3,(H,5,6).
What are the key properties of 3-bromoaniline;butanoic acid?
3-bromoaniline;butanoic acid has a molecular weight of 260.13 g/mol, XLogP of 2.90, 2 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromoaniline;butanoic acid is sourced from PubChem (CID 162142534), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).