4-[(1-propylazepan-4-yl)amino]butanoic acid

C13H26N2O2 — CID 65073653

IUPAC4-[(1-propylazepan-4-yl)amino]butanoic acid
SMILESCCCN1CCCC(NCCCC(=O)O)CC1
InChIInChI=1S/C13H26N2O2/c1-2-9-15-10-4-5-12(7-11-15)14-8-3-6-13(16)17/h12,14H,2-11H2,1H3,(H,16,17)
InChIKeyJXZFBOPJWMVNFG-UHFFFAOYSA-N
MW242.36 g/mol
LogP1.71
Rot. Bonds7

About 4-[(1-propylazepan-4-yl)amino]butanoic acid

4-[(1-propylazepan-4-yl)amino]butanoic acid (PubChem CID 65073653) has the molecular formula C13H26N2O2 and a molecular weight of 242.36 g/mol. Its IUPAC name is 4-[(1-propylazepan-4-yl)amino]butanoic acid.

Molecular Properties

Compound Name4-[(1-propylazepan-4-yl)amino]butanoic acid
PubChem CID65073653
Molecular FormulaC13H26N2O2
Molecular Weight242.36 g/mol
Exact Mass242.20
IUPAC Name4-[(1-propylazepan-4-yl)amino]butanoic acid
SMILESCCCN1CCCC(NCCCC(=O)O)CC1
InChIInChI=1S/C13H26N2O2/c1-2-9-15-10-4-5-12(7-11-15)14-8-3-6-13(16)17/h12,14H,2-11H2,1H3,(H,16,17)
InChIKeyJXZFBOPJWMVNFG-UHFFFAOYSA-N
XLogP1.71
TPSA52.57 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500242.36
LogP ≤ 51.71
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

3-[(1-ethylazepan-4-yl)amino]propanoic acid
CID 65074143
4-(cycloheptylamino)butanoic acid
CID 43377987
N-(3-fluoropropyl)-1-propylpiperidin-4-amine
CID 81106690
N-[4-(4-propylpiperazin-1-yl)butyl]cyclopropanamine
CID 62424326
N-methyl-1-propylazepan-4-amine
CID 65072873
N-(2-phenylethyl)-1-propylazepan-4-amine
CID 65072843
4-[(4-ethylcycloheptyl)amino]butanoic acid
CID 65083390
3-methyl-2-[(1-propylazepan-4-yl)amino]butanoic acid
CID 65073293
N-cyclopropyl-3-[(1-ethylazepan-4-yl)amino]propanamide
CID 79393828
2-[(1-ethylazepan-4-yl)amino]acetic acid
CID 65074488
2-[(1-propylpiperidin-4-yl)amino]ethyl carbamate
CID 83211120
N'-methyl-N'-propan-2-yl-N-(1-propylazepan-4-yl)ethane-1,2-diamine
CID 65078082

Frequently Asked Questions

What is the IUPAC name of 4-[(1-propylazepan-4-yl)amino]butanoic acid?
The IUPAC name of 4-[(1-propylazepan-4-yl)amino]butanoic acid (CID 65073653) is 4-[(1-propylazepan-4-yl)amino]butanoic acid.
What is the SMILES notation for 4-[(1-propylazepan-4-yl)amino]butanoic acid?
The canonical SMILES for 4-[(1-propylazepan-4-yl)amino]butanoic acid is CCCN1CCCC(NCCCC(=O)O)CC1.
What is the InChIKey of 4-[(1-propylazepan-4-yl)amino]butanoic acid?
The InChIKey is JXZFBOPJWMVNFG-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H26N2O2/c1-2-9-15-10-4-5-12(7-11-15)14-8-3-6-13(16)17/h12,14H,2-11H2,1H3,(H,16,17).
What are the key properties of 4-[(1-propylazepan-4-yl)amino]butanoic acid?
4-[(1-propylazepan-4-yl)amino]butanoic acid has a molecular weight of 242.36 g/mol, XLogP of 1.71, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(1-propylazepan-4-yl)amino]butanoic acid is sourced from PubChem (CID 65073653), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).