4-[(4-ethylcycloheptyl)amino]butanoic acid

C13H25NO2 — CID 65083390

IUPAC4-[(4-ethylcycloheptyl)amino]butanoic acid
SMILESCCC1CCCC(NCCCC(=O)O)CC1
InChIInChI=1S/C13H25NO2/c1-2-11-5-3-6-12(9-8-11)14-10-4-7-13(15)16/h11-12,14H,2-10H2,1H3,(H,15,16)
InChIKeyVXEOVTFEALOQRL-UHFFFAOYSA-N
MW227.35 g/mol
LogP2.80
Rot. Bonds6

About 4-[(4-ethylcycloheptyl)amino]butanoic acid

4-[(4-ethylcycloheptyl)amino]butanoic acid (PubChem CID 65083390) has the molecular formula C13H25NO2 and a molecular weight of 227.35 g/mol. Its IUPAC name is 4-[(4-ethylcycloheptyl)amino]butanoic acid.

Molecular Properties

Compound Name4-[(4-ethylcycloheptyl)amino]butanoic acid
PubChem CID65083390
Molecular FormulaC13H25NO2
Molecular Weight227.35 g/mol
Exact Mass227.19
IUPAC Name4-[(4-ethylcycloheptyl)amino]butanoic acid
SMILESCCC1CCCC(NCCCC(=O)O)CC1
InChIInChI=1S/C13H25NO2/c1-2-11-5-3-6-12(9-8-11)14-10-4-7-13(15)16/h11-12,14H,2-10H2,1H3,(H,15,16)
InChIKeyVXEOVTFEALOQRL-UHFFFAOYSA-N
XLogP2.80
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 ≤ 52.80
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

5-[(4-ethylcyclohexyl)amino]pentanoic acid
CID 103243784
5-[(3-ethylcyclohexyl)amino]pentanoic acid
CID 103253769
4-(cycloheptylamino)butanoic acid
CID 43377987
N'-(4-ethylcycloheptyl)ethane-1,2-diamine
CID 65083098
methyl 4-[(4-propylcycloheptyl)amino]butanoate
CID 65091252
4-[3-(cyclohexylamino)propylamino]butanoic acid
CID 135231952
4-[(3-propan-2-ylcyclohexyl)amino]butanoic acid
CID 107448290
4-[(1-propylazepan-4-yl)amino]butanoic acid
CID 65073653
N'-cyclohexyl-N-(4-ethylcycloheptyl)-N'-methylpropane-1,3-diamine
CID 65083055
4-(piperidin-4-ylamino)butanoic acid
CID 61020779
4-(spiro[4.5]decan-8-ylamino)butanoic acid
CID 114817440
N-(2-ethoxyethyl)-4-ethylcycloheptan-1-amine
CID 65084124

Frequently Asked Questions

What is the IUPAC name of 4-[(4-ethylcycloheptyl)amino]butanoic acid?
The IUPAC name of 4-[(4-ethylcycloheptyl)amino]butanoic acid (CID 65083390) is 4-[(4-ethylcycloheptyl)amino]butanoic acid.
What is the SMILES notation for 4-[(4-ethylcycloheptyl)amino]butanoic acid?
The canonical SMILES for 4-[(4-ethylcycloheptyl)amino]butanoic acid is CCC1CCCC(NCCCC(=O)O)CC1.
What is the InChIKey of 4-[(4-ethylcycloheptyl)amino]butanoic acid?
The InChIKey is VXEOVTFEALOQRL-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H25NO2/c1-2-11-5-3-6-12(9-8-11)14-10-4-7-13(15)16/h11-12,14H,2-10H2,1H3,(H,15,16).
What are the key properties of 4-[(4-ethylcycloheptyl)amino]butanoic acid?
4-[(4-ethylcycloheptyl)amino]butanoic acid has a molecular weight of 227.35 g/mol, XLogP of 2.80, 6 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(4-ethylcycloheptyl)amino]butanoic acid is sourced from PubChem (CID 65083390), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).