3-(4-butylanilino)pentanoic acid

C15H23NO2 — CID 70616353

IUPAC3-(4-butylanilino)pentanoic acid
SMILESCCCCc1ccc(NC(CC)CC(=O)O)cc1
InChIInChI=1S/C15H23NO2/c1-3-5-6-12-7-9-14(10-8-12)16-13(4-2)11-15(17)18/h7-10,13,16H,3-6,11H2,1-2H3,(H,17,18)
InChIKeyABFGSSCIQBXZCU-UHFFFAOYSA-N
MW249.35 g/mol
LogP3.69
Rot. Bonds8

About 3-(4-butylanilino)pentanoic acid

3-(4-butylanilino)pentanoic acid (PubChem CID 70616353) has the molecular formula C15H23NO2 and a molecular weight of 249.35 g/mol. Its IUPAC name is 3-(4-butylanilino)pentanoic acid.

Molecular Properties

Compound Name3-(4-butylanilino)pentanoic acid
PubChem CID70616353
Molecular FormulaC15H23NO2
Molecular Weight249.35 g/mol
Exact Mass249.17
IUPAC Name3-(4-butylanilino)pentanoic acid
SMILESCCCCc1ccc(NC(CC)CC(=O)O)cc1
InChIInChI=1S/C15H23NO2/c1-3-5-6-12-7-9-14(10-8-12)16-13(4-2)11-15(17)18/h7-10,13,16H,3-6,11H2,1-2H3,(H,17,18)
InChIKeyABFGSSCIQBXZCU-UHFFFAOYSA-N
XLogP3.69
TPSA49.33 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500249.35
LogP ≤ 53.69
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

(3S)-3-[(4-pentylphenyl)sulfamoylamino]pentanoic acid
CID 89472683
1-(4-butylphenyl)-3-pentan-3-ylurea
CID 17279678
(3S)-3-[(4-nonylphenyl)sulfamoylamino]pentanoic acid
CID 89472672
3-(4-butylanilino)butan-2-one
CID 102224780
3-[[2-(4-butylphenyl)acetyl]amino]butanoic acid
CID 43172656
4-(dimethylamino)-3-[(4-pentylphenyl)carbamoylamino]butanoic acid
CID 163799275
N,N'-bis(4-butylphenyl)oxamide
CID 3438016
2-[(4-butylphenyl)methylamino]acetic acid
CID 16658344
N-heptan-4-yl-4-pentylaniline
CID 63421629
N-(4-butylphenyl)-2,2-dimethylpropanamide
CID 4601922
5-(4-butylphenyl)-3-methyl-5-oxopentanoic acid
CID 2757308
2-bromo-N-(4-butylphenyl)butanamide
CID 63463837

Frequently Asked Questions

What is the IUPAC name of 3-(4-butylanilino)pentanoic acid?
The IUPAC name of 3-(4-butylanilino)pentanoic acid (CID 70616353) is 3-(4-butylanilino)pentanoic acid.
What is the SMILES notation for 3-(4-butylanilino)pentanoic acid?
The canonical SMILES for 3-(4-butylanilino)pentanoic acid is CCCCc1ccc(NC(CC)CC(=O)O)cc1.
What is the InChIKey of 3-(4-butylanilino)pentanoic acid?
The InChIKey is ABFGSSCIQBXZCU-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H23NO2/c1-3-5-6-12-7-9-14(10-8-12)16-13(4-2)11-15(17)18/h7-10,13,16H,3-6,11H2,1-2H3,(H,17,18).
What are the key properties of 3-(4-butylanilino)pentanoic acid?
3-(4-butylanilino)pentanoic acid has a molecular weight of 249.35 g/mol, XLogP of 3.69, 8 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-butylanilino)pentanoic acid is sourced from PubChem (CID 70616353), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).