4-[(3-propan-2-ylcyclohexyl)amino]butanoic acid

C13H25NO2 — CID 107448290

IUPAC4-[(3-propan-2-ylcyclohexyl)amino]butanoic acid
SMILESCC(C)C1CCCC(NCCCC(=O)O)C1
InChIInChI=1S/C13H25NO2/c1-10(2)11-5-3-6-12(9-11)14-8-4-7-13(15)16/h10-12,14H,3-9H2,1-2H3,(H,15,16)
InChIKeyAPWZJOMZHXJYDX-UHFFFAOYSA-N
MW227.35 g/mol
LogP2.66
Rot. Bonds6

About 4-[(3-propan-2-ylcyclohexyl)amino]butanoic acid

4-[(3-propan-2-ylcyclohexyl)amino]butanoic acid (PubChem CID 107448290) has the molecular formula C13H25NO2 and a molecular weight of 227.35 g/mol. Its IUPAC name is 4-[(3-propan-2-ylcyclohexyl)amino]butanoic acid.

Molecular Properties

Compound Name4-[(3-propan-2-ylcyclohexyl)amino]butanoic acid
PubChem CID107448290
Molecular FormulaC13H25NO2
Molecular Weight227.35 g/mol
Exact Mass227.19
IUPAC Name4-[(3-propan-2-ylcyclohexyl)amino]butanoic acid
SMILESCC(C)C1CCCC(NCCCC(=O)O)C1
InChIInChI=1S/C13H25NO2/c1-10(2)11-5-3-6-12(9-11)14-8-4-7-13(15)16/h10-12,14H,3-9H2,1-2H3,(H,15,16)
InChIKeyAPWZJOMZHXJYDX-UHFFFAOYSA-N
XLogP2.66
TPSA49.33 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500227.35
LogP ≤ 52.66
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

N-cyclopropyl-3-[(3-propan-2-ylcyclohexyl)amino]propanamide
CID 107448606
N-pentyl-3-propan-2-ylcyclohexan-1-amine
CID 107447748
4-(cycloheptylamino)butanoic acid
CID 43377987
N-hexyl-3-propan-2-ylcyclohexan-1-amine
CID 107447898
N-(3-methylsulfinylpropyl)-3-propan-2-ylcyclohexan-1-amine
CID 107448796
5-[(3-ethylcyclohexyl)amino]pentanoic acid
CID 103253769
4-[(4-ethylcycloheptyl)amino]butanoic acid
CID 65083390
5-[(2-propan-2-ylcyclohexyl)amino]pentanoic acid
CID 103261984
4-[3-(cyclohexylamino)propylamino]butanoic acid
CID 135231952
4-amino-N-(3-propan-2-ylcyclohexyl)butanamide;hydrochloride
CID 119319062
3-[(3-cyclopropylcyclohexyl)amino]propanoic acid
CID 64593896
3-propan-2-yl-N-[(2,2,3,3-tetramethylcyclopropyl)methyl]cyclohexan-1-amine
CID 107448605

Frequently Asked Questions

What is the IUPAC name of 4-[(3-propan-2-ylcyclohexyl)amino]butanoic acid?
The IUPAC name of 4-[(3-propan-2-ylcyclohexyl)amino]butanoic acid (CID 107448290) is 4-[(3-propan-2-ylcyclohexyl)amino]butanoic acid.
What is the SMILES notation for 4-[(3-propan-2-ylcyclohexyl)amino]butanoic acid?
The canonical SMILES for 4-[(3-propan-2-ylcyclohexyl)amino]butanoic acid is CC(C)C1CCCC(NCCCC(=O)O)C1.
What is the InChIKey of 4-[(3-propan-2-ylcyclohexyl)amino]butanoic acid?
The InChIKey is APWZJOMZHXJYDX-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H25NO2/c1-10(2)11-5-3-6-12(9-11)14-8-4-7-13(15)16/h10-12,14H,3-9H2,1-2H3,(H,15,16).
What are the key properties of 4-[(3-propan-2-ylcyclohexyl)amino]butanoic acid?
4-[(3-propan-2-ylcyclohexyl)amino]butanoic acid has a molecular weight of 227.35 g/mol, XLogP of 2.66, 6 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(3-propan-2-ylcyclohexyl)amino]butanoic acid is sourced from PubChem (CID 107448290), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).