5-(3-bromo-N-methylanilino)pentanoic acid

C12H16BrNO2 — CID 115218995

IUPAC5-(3-bromo-N-methylanilino)pentanoic acid
SMILESCN(CCCCC(=O)O)c1cccc(Br)c1
InChIInChI=1S/C12H16BrNO2/c1-14(8-3-2-7-12(15)16)11-6-4-5-10(13)9-11/h4-6,9H,2-3,7-8H2,1H3,(H,15,16)
InChIKeyULIMETLFTYTFPR-UHFFFAOYSA-N
MW286.17 g/mol
LogP3.14
Rot. Bonds6

About 5-(3-bromo-N-methylanilino)pentanoic acid

5-(3-bromo-N-methylanilino)pentanoic acid (PubChem CID 115218995) has the molecular formula C12H16BrNO2 and a molecular weight of 286.17 g/mol. Its IUPAC name is 5-(3-bromo-N-methylanilino)pentanoic acid.

Molecular Properties

Compound Name5-(3-bromo-N-methylanilino)pentanoic acid
PubChem CID115218995
Molecular FormulaC12H16BrNO2
Molecular Weight286.17 g/mol
Exact Mass285.04
IUPAC Name5-(3-bromo-N-methylanilino)pentanoic acid
SMILESCN(CCCCC(=O)O)c1cccc(Br)c1
InChIInChI=1S/C12H16BrNO2/c1-14(8-3-2-7-12(15)16)11-6-4-5-10(13)9-11/h4-6,9H,2-3,7-8H2,1H3,(H,15,16)
InChIKeyULIMETLFTYTFPR-UHFFFAOYSA-N
XLogP3.14
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.17
LogP ≤ 53.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 5-(3-bromo-N-methylanilino)pentanoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

4-(3-hydroxy-N-methylanilino)butanoic acid
CID 103828767
4-(3-bromo-N-propylanilino)butanoic acid
CID 100519019
2-amino-4-(3-bromo-N-methylanilino)butanoic acid
CID 115241147
3-bromo-N-(2-chloroethyl)-N-methylaniline
CID 82119005
6-bromo-3,4-dihydro-2H-naphthalen-1-one;3-(3-bromo-N-methylanilino)propanoic acid
CID 160523059
1-N-(3-bromophenyl)-1-N-methylpentane-1,4-diamine
CID 115203761
5-[3-(N-methylanilino)propylamino]pentanoic acid
CID 103232553
4-[N-methyl-3-(trifluoromethoxy)anilino]butanoic acid
CID 119135300
3-bromo-N-[3-(N-methylanilino)propyl]benzamide
CID 8802899
3-(3-bromo-N-methylanilino)-3-methylbutanoic acid
CID 117042384
5-(N-methyl-4-propan-2-ylanilino)pentanoic acid
CID 115218927
2-[(3-bromo-N-methylanilino)methyl]butanoic acid
CID 115249853

Frequently Asked Questions

What is the IUPAC name of 5-(3-bromo-N-methylanilino)pentanoic acid?
The IUPAC name of 5-(3-bromo-N-methylanilino)pentanoic acid (CID 115218995) is 5-(3-bromo-N-methylanilino)pentanoic acid.
What is the SMILES notation for 5-(3-bromo-N-methylanilino)pentanoic acid?
The canonical SMILES for 5-(3-bromo-N-methylanilino)pentanoic acid is CN(CCCCC(=O)O)c1cccc(Br)c1.
What is the InChIKey of 5-(3-bromo-N-methylanilino)pentanoic acid?
The InChIKey is ULIMETLFTYTFPR-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16BrNO2/c1-14(8-3-2-7-12(15)16)11-6-4-5-10(13)9-11/h4-6,9H,2-3,7-8H2,1H3,(H,15,16).
What are the key properties of 5-(3-bromo-N-methylanilino)pentanoic acid?
5-(3-bromo-N-methylanilino)pentanoic acid has a molecular weight of 286.17 g/mol, XLogP of 3.14, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(3-bromo-N-methylanilino)pentanoic acid is sourced from PubChem (CID 115218995), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).