1-phenanthren-9-ylcyclohexan-1-amine;hydrochloride

C20H22ClN — CID 45264178

IUPAC1-phenanthren-9-ylcyclohexan-1-amine;hydrochloride
SMILESCl.NC1(c2cc3ccccc3c3ccccc23)CCCCC1
InChIInChI=1S/C20H21N.ClH/c21-20(12-6-1-7-13-20)19-14-15-8-2-3-9-16(15)17-10-4-5-11-18(17)19;/h2-5,8-11,14H,1,6-7,12-13,21H2;1H
InChIKeyHSOHYSNOJDFAPL-UHFFFAOYSA-N
MW311.86 g/mol
LogP5.53
Rot. Bonds1

About 1-phenanthren-9-ylcyclohexan-1-amine;hydrochloride

1-phenanthren-9-ylcyclohexan-1-amine;hydrochloride (PubChem CID 45264178) has the molecular formula C20H22ClN and a molecular weight of 311.86 g/mol. Its IUPAC name is 1-phenanthren-9-ylcyclohexan-1-amine;hydrochloride.

Molecular Properties

Compound Name1-phenanthren-9-ylcyclohexan-1-amine;hydrochloride
PubChem CID45264178
Molecular FormulaC20H22ClN
Molecular Weight311.86 g/mol
Exact Mass311.14
IUPAC Name1-phenanthren-9-ylcyclohexan-1-amine;hydrochloride
SMILESCl.NC1(c2cc3ccccc3c3ccccc23)CCCCC1
InChIInChI=1S/C20H21N.ClH/c21-20(12-6-1-7-13-20)19-14-15-8-2-3-9-16(15)17-10-4-5-11-18(17)19;/h2-5,8-11,14H,1,6-7,12-13,21H2;1H
InChIKeyHSOHYSNOJDFAPL-UHFFFAOYSA-N
XLogP5.53
TPSA26.02 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500311.86
LogP ≤ 55.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-phenanthren-9-ylcyclohexan-1-amine;hydrochloride?
The IUPAC name of 1-phenanthren-9-ylcyclohexan-1-amine;hydrochloride (CID 45264178) is 1-phenanthren-9-ylcyclohexan-1-amine;hydrochloride.
What is the SMILES notation for 1-phenanthren-9-ylcyclohexan-1-amine;hydrochloride?
The canonical SMILES for 1-phenanthren-9-ylcyclohexan-1-amine;hydrochloride is Cl.NC1(c2cc3ccccc3c3ccccc23)CCCCC1.
What is the InChIKey of 1-phenanthren-9-ylcyclohexan-1-amine;hydrochloride?
The InChIKey is HSOHYSNOJDFAPL-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21N.ClH/c21-20(12-6-1-7-13-20)19-14-15-8-2-3-9-16(15)17-10-4-5-11-18(17)19;/h2-5,8-11,14H,1,6-7,12-13,21H2;1H.
What are the key properties of 1-phenanthren-9-ylcyclohexan-1-amine;hydrochloride?
1-phenanthren-9-ylcyclohexan-1-amine;hydrochloride has a molecular weight of 311.86 g/mol, XLogP of 5.53, 1 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-phenanthren-9-ylcyclohexan-1-amine;hydrochloride is sourced from PubChem (CID 45264178), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).