2-(3-phenylpropylamino)cyclohexane-1-carbonitrile

C16H22N2 — CID 62742230

IUPAC2-(3-phenylpropylamino)cyclohexane-1-carbonitrile
SMILESN#CC1CCCCC1NCCCc1ccccc1
InChIInChI=1S/C16H22N2/c17-13-15-10-4-5-11-16(15)18-12-6-9-14-7-2-1-3-8-14/h1-3,7-8,15-16,18H,4-6,9-12H2
InChIKeyVCXDWQUQIULBDJ-UHFFFAOYSA-N
MW242.37 g/mol
LogP3.29
Rot. Bonds5

About 2-(3-phenylpropylamino)cyclohexane-1-carbonitrile

2-(3-phenylpropylamino)cyclohexane-1-carbonitrile (PubChem CID 62742230) has the molecular formula C16H22N2 and a molecular weight of 242.37 g/mol. Its IUPAC name is 2-(3-phenylpropylamino)cyclohexane-1-carbonitrile.

Molecular Properties

Compound Name2-(3-phenylpropylamino)cyclohexane-1-carbonitrile
PubChem CID62742230
Molecular FormulaC16H22N2
Molecular Weight242.37 g/mol
Exact Mass242.18
IUPAC Name2-(3-phenylpropylamino)cyclohexane-1-carbonitrile
SMILESN#CC1CCCCC1NCCCc1ccccc1
InChIInChI=1S/C16H22N2/c17-13-15-10-4-5-11-16(15)18-12-6-9-14-7-2-1-3-8-14/h1-3,7-8,15-16,18H,4-6,9-12H2
InChIKeyVCXDWQUQIULBDJ-UHFFFAOYSA-N
XLogP3.29
TPSA35.82 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500242.37
LogP ≤ 53.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

2-(3-phenylpropylamino)cyclohexan-1-ol
CID 45358268
2-[2-(4-fluorophenyl)ethylamino]cyclohexane-1-carbonitrile
CID 62743682
N-(3-phenylpropyl)cyclododecanamine
CID 83958228
N-[2-(3-phenylpropylamino)cyclohexyl]methanesulfonamide
CID 140580794
N-(2-cyanocyclopentyl)-3-phenylpropanamide
CID 62961970
2-anilinocyclohexane-1-carbonitrile
CID 62741639
2-[(3-fluorophenyl)methylamino]cyclohexane-1-carbonitrile
CID 62743024
2-(2-thiophen-2-ylethylamino)cyclopentane-1-carbonitrile
CID 62742394
2-[2-(furan-2-yl)ethylamino]cyclopentane-1-carbonitrile
CID 62741692
2-(2-phenylpropylamino)cycloheptane-1-carbonitrile
CID 104591468
2-anilinocycloheptane-1-carbonitrile
CID 62741640
2-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)ethylamino]cyclohexane-1-carbonitrile
CID 62743130

Frequently Asked Questions

What is the IUPAC name of 2-(3-phenylpropylamino)cyclohexane-1-carbonitrile?
The IUPAC name of 2-(3-phenylpropylamino)cyclohexane-1-carbonitrile (CID 62742230) is 2-(3-phenylpropylamino)cyclohexane-1-carbonitrile.
What is the SMILES notation for 2-(3-phenylpropylamino)cyclohexane-1-carbonitrile?
The canonical SMILES for 2-(3-phenylpropylamino)cyclohexane-1-carbonitrile is N#CC1CCCCC1NCCCc1ccccc1.
What is the InChIKey of 2-(3-phenylpropylamino)cyclohexane-1-carbonitrile?
The InChIKey is VCXDWQUQIULBDJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22N2/c17-13-15-10-4-5-11-16(15)18-12-6-9-14-7-2-1-3-8-14/h1-3,7-8,15-16,18H,4-6,9-12H2.
What are the key properties of 2-(3-phenylpropylamino)cyclohexane-1-carbonitrile?
2-(3-phenylpropylamino)cyclohexane-1-carbonitrile has a molecular weight of 242.37 g/mol, XLogP of 3.29, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-phenylpropylamino)cyclohexane-1-carbonitrile is sourced from PubChem (CID 62742230), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).