4-[(pentan-2-ylamino)methyl]cyclohexane-1-carboxylic acid

C13H25NO2 — CID 79532413

IUPAC4-[(pentan-2-ylamino)methyl]cyclohexane-1-carboxylic acid
SMILESCCCC(C)NCC1CCC(C(=O)O)CC1
InChIInChI=1S/C13H25NO2/c1-3-4-10(2)14-9-11-5-7-12(8-6-11)13(15)16/h10-12,14H,3-9H2,1-2H3,(H,15,16)
InChIKeyYMXVLOLBUMOKNF-UHFFFAOYSA-N
MW227.35 g/mol
LogP2.66
Rot. Bonds6

About 4-[(pentan-2-ylamino)methyl]cyclohexane-1-carboxylic acid

4-[(pentan-2-ylamino)methyl]cyclohexane-1-carboxylic acid (PubChem CID 79532413) has the molecular formula C13H25NO2 and a molecular weight of 227.35 g/mol. Its IUPAC name is 4-[(pentan-2-ylamino)methyl]cyclohexane-1-carboxylic acid.

Molecular Properties

Compound Name4-[(pentan-2-ylamino)methyl]cyclohexane-1-carboxylic acid
PubChem CID79532413
Molecular FormulaC13H25NO2
Molecular Weight227.35 g/mol
Exact Mass227.19
IUPAC Name4-[(pentan-2-ylamino)methyl]cyclohexane-1-carboxylic acid
SMILESCCCC(C)NCC1CCC(C(=O)O)CC1
InChIInChI=1S/C13H25NO2/c1-3-4-10(2)14-9-11-5-7-12(8-6-11)13(15)16/h10-12,14H,3-9H2,1-2H3,(H,15,16)
InChIKeyYMXVLOLBUMOKNF-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

Analyze 4-[(pentan-2-ylamino)methyl]cyclohexane-1-carboxylic 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-[(1-ethoxypropan-2-ylamino)methyl]cyclohexane-1-carboxylic acid
CID 104964102
4-[[[1-(ethylamino)-1-oxopropan-2-yl]amino]methyl]cyclohexane-1-carboxylic acid
CID 79531735
3-[(pentan-2-ylamino)methyl]cyclopentan-1-ol
CID 103271338
3-[(propan-2-ylamino)methyl]cyclopentane-1-carboxylic acid
CID 105441708
2-[(4-hydroxycyclohexyl)methylamino]-N-pentan-2-ylpropanamide
CID 106132906
4-[[(1-oxo-1-piperidin-1-ylpropan-2-yl)amino]methyl]cyclohexane-1-carboxylic acid
CID 79529802
N-pentan-2-ylcyclopropanecarboxamide
CID 43889322
tert-butyl 3-[(pentan-2-ylamino)methyl]pyrrolidine-1-carboxylate
CID 104530942
N-[2-(pentan-2-ylamino)ethyl]cyclopropanecarboxamide
CID 75525140
4-[[(2-methyl-1-phenylpropyl)amino]methyl]cyclohexane-1-carboxylic acid
CID 79529940
cyclopropanecarboxylic acid;ethylcyclopropane
CID 70624610
4-[[(4-amino-2-methylbutanoyl)amino]methyl]cyclohexane-1-carboxylic acid
CID 80545198

Frequently Asked Questions

What is the IUPAC name of 4-[(pentan-2-ylamino)methyl]cyclohexane-1-carboxylic acid?
The IUPAC name of 4-[(pentan-2-ylamino)methyl]cyclohexane-1-carboxylic acid (CID 79532413) is 4-[(pentan-2-ylamino)methyl]cyclohexane-1-carboxylic acid.
What is the SMILES notation for 4-[(pentan-2-ylamino)methyl]cyclohexane-1-carboxylic acid?
The canonical SMILES for 4-[(pentan-2-ylamino)methyl]cyclohexane-1-carboxylic acid is CCCC(C)NCC1CCC(C(=O)O)CC1.
What is the InChIKey of 4-[(pentan-2-ylamino)methyl]cyclohexane-1-carboxylic acid?
The InChIKey is YMXVLOLBUMOKNF-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H25NO2/c1-3-4-10(2)14-9-11-5-7-12(8-6-11)13(15)16/h10-12,14H,3-9H2,1-2H3,(H,15,16).
What are the key properties of 4-[(pentan-2-ylamino)methyl]cyclohexane-1-carboxylic acid?
4-[(pentan-2-ylamino)methyl]cyclohexane-1-carboxylic 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-[(pentan-2-ylamino)methyl]cyclohexane-1-carboxylic acid is sourced from PubChem (CID 79532413), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).