[1-(3-imidazol-1-ylpropylamino)-4-methylcyclohexyl]methanol

C14H25N3O — CID 62553530

IUPAC[1-(3-imidazol-1-ylpropylamino)-4-methylcyclohexyl]methanol
SMILESCC1CCC(CO)(NCCCn2ccnc2)CC1
InChIInChI=1S/C14H25N3O/c1-13-3-5-14(11-18,6-4-13)16-7-2-9-17-10-8-15-12-17/h8,10,12-13,16,18H,2-7,9,11H2,1H3
InChIKeyAFRDKIKOQAMNGJ-UHFFFAOYSA-N
MW251.37 g/mol
LogP1.80
Rot. Bonds6

About [1-(3-imidazol-1-ylpropylamino)-4-methylcyclohexyl]methanol

[1-(3-imidazol-1-ylpropylamino)-4-methylcyclohexyl]methanol (PubChem CID 62553530) has the molecular formula C14H25N3O and a molecular weight of 251.37 g/mol. Its IUPAC name is [1-(3-imidazol-1-ylpropylamino)-4-methylcyclohexyl]methanol.

Molecular Properties

Compound Name[1-(3-imidazol-1-ylpropylamino)-4-methylcyclohexyl]methanol
PubChem CID62553530
Molecular FormulaC14H25N3O
Molecular Weight251.37 g/mol
Exact Mass251.20
IUPAC Name[1-(3-imidazol-1-ylpropylamino)-4-methylcyclohexyl]methanol
SMILESCC1CCC(CO)(NCCCn2ccnc2)CC1
InChIInChI=1S/C14H25N3O/c1-13-3-5-14(11-18,6-4-13)16-7-2-9-17-10-8-15-12-17/h8,10,12-13,16,18H,2-7,9,11H2,1H3
InChIKeyAFRDKIKOQAMNGJ-UHFFFAOYSA-N
XLogP1.80
TPSA50.08 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.37
LogP ≤ 51.80
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [1-(3-imidazol-1-ylpropylamino)-4-methylcyclohexyl]methanol?
The IUPAC name of [1-(3-imidazol-1-ylpropylamino)-4-methylcyclohexyl]methanol (CID 62553530) is [1-(3-imidazol-1-ylpropylamino)-4-methylcyclohexyl]methanol.
What is the SMILES notation for [1-(3-imidazol-1-ylpropylamino)-4-methylcyclohexyl]methanol?
The canonical SMILES for [1-(3-imidazol-1-ylpropylamino)-4-methylcyclohexyl]methanol is CC1CCC(CO)(NCCCn2ccnc2)CC1.
What is the InChIKey of [1-(3-imidazol-1-ylpropylamino)-4-methylcyclohexyl]methanol?
The InChIKey is AFRDKIKOQAMNGJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H25N3O/c1-13-3-5-14(11-18,6-4-13)16-7-2-9-17-10-8-15-12-17/h8,10,12-13,16,18H,2-7,9,11H2,1H3.
What are the key properties of [1-(3-imidazol-1-ylpropylamino)-4-methylcyclohexyl]methanol?
[1-(3-imidazol-1-ylpropylamino)-4-methylcyclohexyl]methanol has a molecular weight of 251.37 g/mol, XLogP of 1.80, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [1-(3-imidazol-1-ylpropylamino)-4-methylcyclohexyl]methanol is sourced from PubChem (CID 62553530), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).