N-[(3-chlorocyclohexyl)methyl]-3-imidazol-1-ylpropan-1-amine

C13H22ClN3 — CID 106122739

IUPACN-[(3-chlorocyclohexyl)methyl]-3-imidazol-1-ylpropan-1-amine
SMILESClC1CCCC(CNCCCn2ccnc2)C1
InChIInChI=1S/C13H22ClN3/c14-13-4-1-3-12(9-13)10-15-5-2-7-17-8-6-16-11-17/h6,8,11-13,15H,1-5,7,9-10H2
InChIKeyNGCWEQHCVVMJHY-UHFFFAOYSA-N
MW255.79 g/mol
LogP2.66
Rot. Bonds6

About N-[(3-chlorocyclohexyl)methyl]-3-imidazol-1-ylpropan-1-amine

N-[(3-chlorocyclohexyl)methyl]-3-imidazol-1-ylpropan-1-amine (PubChem CID 106122739) has the molecular formula C13H22ClN3 and a molecular weight of 255.79 g/mol. Its IUPAC name is N-[(3-chlorocyclohexyl)methyl]-3-imidazol-1-ylpropan-1-amine.

Molecular Properties

Compound NameN-[(3-chlorocyclohexyl)methyl]-3-imidazol-1-ylpropan-1-amine
PubChem CID106122739
Molecular FormulaC13H22ClN3
Molecular Weight255.79 g/mol
Exact Mass255.15
IUPAC NameN-[(3-chlorocyclohexyl)methyl]-3-imidazol-1-ylpropan-1-amine
SMILESClC1CCCC(CNCCCn2ccnc2)C1
InChIInChI=1S/C13H22ClN3/c14-13-4-1-3-12(9-13)10-15-5-2-7-17-8-6-16-11-17/h6,8,11-13,15H,1-5,7,9-10H2
InChIKeyNGCWEQHCVVMJHY-UHFFFAOYSA-N
XLogP2.66
TPSA29.85 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500255.79
LogP ≤ 52.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

4-imidazol-1-yl-N-(piperidin-3-ylmethyl)butan-1-amine
CID 80555259
3-cyclopentyl-N-(3-imidazol-1-ylpropyl)propan-1-amine
CID 114136924
N-(2-bicyclo[2.2.1]heptanylmethyl)-3-imidazol-1-ylpropan-1-amine
CID 63683145
N-[(3,3-difluorocyclopentyl)methyl]-4-imidazol-1-ylbutan-1-amine
CID 114223797
1-cyclopentyl-3-(4-imidazol-1-ylbutylamino)propan-2-ol
CID 103157604
2-imidazol-1-yl-N-(piperidin-3-ylmethyl)ethanamine
CID 80555335
N-(4-imidazol-1-ylbutyl)-2-piperidin-3-ylacetamide
CID 62691425
N-(3-imidazol-1-ylpropyl)-3-(2-methylpiperidin-1-yl)propan-1-amine
CID 61494653
2-imidazol-1-yl-N-[(1-methylpiperidin-4-yl)methyl]ethanamine
CID 62659083
N-(3-imidazol-1-ylpropyl)-2-(oxolan-3-yl)acetamide
CID 119068889
tert-butyl 2-[(3-imidazol-1-ylpropylamino)methyl]pyrrolidine-1-carboxylate
CID 106636861
N-(3-imidazol-1-ylpropyl)-2-pyrrolidin-2-ylacetamide;dihydrochloride
CID 119827227

Frequently Asked Questions

What is the IUPAC name of N-[(3-chlorocyclohexyl)methyl]-3-imidazol-1-ylpropan-1-amine?
The IUPAC name of N-[(3-chlorocyclohexyl)methyl]-3-imidazol-1-ylpropan-1-amine (CID 106122739) is N-[(3-chlorocyclohexyl)methyl]-3-imidazol-1-ylpropan-1-amine.
What is the SMILES notation for N-[(3-chlorocyclohexyl)methyl]-3-imidazol-1-ylpropan-1-amine?
The canonical SMILES for N-[(3-chlorocyclohexyl)methyl]-3-imidazol-1-ylpropan-1-amine is ClC1CCCC(CNCCCn2ccnc2)C1.
What is the InChIKey of N-[(3-chlorocyclohexyl)methyl]-3-imidazol-1-ylpropan-1-amine?
The InChIKey is NGCWEQHCVVMJHY-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H22ClN3/c14-13-4-1-3-12(9-13)10-15-5-2-7-17-8-6-16-11-17/h6,8,11-13,15H,1-5,7,9-10H2.
What are the key properties of N-[(3-chlorocyclohexyl)methyl]-3-imidazol-1-ylpropan-1-amine?
N-[(3-chlorocyclohexyl)methyl]-3-imidazol-1-ylpropan-1-amine has a molecular weight of 255.79 g/mol, XLogP of 2.66, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3-chlorocyclohexyl)methyl]-3-imidazol-1-ylpropan-1-amine is sourced from PubChem (CID 106122739), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).