4-N-benzylcyclohexane-1,4-diamine;formic acid

C14H22N2O2 — CID 143890490

IUPAC4-N-benzylcyclohexane-1,4-diamine;formic acid
SMILESNC1CCC(NCc2ccccc2)CC1.O=CO
InChIInChI=1S/C13H20N2.CH2O2/c14-12-6-8-13(9-7-12)15-10-11-4-2-1-3-5-11;2-1-3/h1-5,12-13,15H,6-10,14H2;1H,(H,2,3)
InChIKeyXTPPIFIFJLEPHS-UHFFFAOYSA-N
MW250.34 g/mol
LogP1.75
Rot. Bonds3

About 4-N-benzylcyclohexane-1,4-diamine;formic acid

4-N-benzylcyclohexane-1,4-diamine;formic acid (PubChem CID 143890490) has the molecular formula C14H22N2O2 and a molecular weight of 250.34 g/mol. Its IUPAC name is 4-N-benzylcyclohexane-1,4-diamine;formic acid.

Molecular Properties

Compound Name4-N-benzylcyclohexane-1,4-diamine;formic acid
PubChem CID143890490
Molecular FormulaC14H22N2O2
Molecular Weight250.34 g/mol
Exact Mass250.17
IUPAC Name4-N-benzylcyclohexane-1,4-diamine;formic acid
SMILESNC1CCC(NCc2ccccc2)CC1.O=CO
InChIInChI=1S/C13H20N2.CH2O2/c14-12-6-8-13(9-7-12)15-10-11-4-2-1-3-5-11;2-1-3/h1-5,12-13,15H,6-10,14H2;1H,(H,2,3)
InChIKeyXTPPIFIFJLEPHS-UHFFFAOYSA-N
XLogP1.75
TPSA75.35 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.34
LogP ≤ 51.75
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 4-N-benzylcyclohexane-1,4-diamine;formic 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-[[(4-aminocyclohexyl)amino]methyl]phenyl]methanol
CID 107229924
benzene;N-benzylcyclohexanamine
CID 142622843
6-N-benzylspiro[2.5]octane-2,6-diamine
CID 130138432
4-N-[(2-ethylphenyl)methyl]cyclohexane-1,4-diamine
CID 55067066
4-(benzylamino)piperidine-1-carboxamide
CID 43757030
1-[4-(benzylamino)cyclohexyl]pyrrolidin-3-amine
CID 156595341
benzyl 4-[(cyclopropylamino)methyl]benzoate
CID 138498071
2-[(4-aminocyclohexyl)amino]-1-phenylethanone
CID 54572830
4-N-[(4-nitrophenyl)methyl]cyclohexane-1,4-diamine;dihydrochloride
CID 86277411
N,3-dibenzylcyclopentan-1-amine
CID 123575298
(1R)-2-(benzylamino)cyclohexan-1-ol
CID 67149916
4-N-[(2-chlorophenyl)methyl]cyclohexane-1,4-diamine;hydrochloride
CID 66569865

Frequently Asked Questions

What is the IUPAC name of 4-N-benzylcyclohexane-1,4-diamine;formic acid?
The IUPAC name of 4-N-benzylcyclohexane-1,4-diamine;formic acid (CID 143890490) is 4-N-benzylcyclohexane-1,4-diamine;formic acid.
What is the SMILES notation for 4-N-benzylcyclohexane-1,4-diamine;formic acid?
The canonical SMILES for 4-N-benzylcyclohexane-1,4-diamine;formic acid is NC1CCC(NCc2ccccc2)CC1.O=CO.
What is the InChIKey of 4-N-benzylcyclohexane-1,4-diamine;formic acid?
The InChIKey is XTPPIFIFJLEPHS-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20N2.CH2O2/c14-12-6-8-13(9-7-12)15-10-11-4-2-1-3-5-11;2-1-3/h1-5,12-13,15H,6-10,14H2;1H,(H,2,3).
What are the key properties of 4-N-benzylcyclohexane-1,4-diamine;formic acid?
4-N-benzylcyclohexane-1,4-diamine;formic acid has a molecular weight of 250.34 g/mol, XLogP of 1.75, 3 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-N-benzylcyclohexane-1,4-diamine;formic acid is sourced from PubChem (CID 143890490), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).