N,N-dimethyl-1-(2-phenylethynyl)cyclohexan-1-amine

C16H21N — CID 51370402

IUPACN,N-dimethyl-1-(2-phenylethynyl)cyclohexan-1-amine
SMILESCN(C)C1(C#Cc2ccccc2)CCCCC1
InChIInChI=1S/C16H21N/c1-17(2)16(12-7-4-8-13-16)14-11-15-9-5-3-6-10-15/h3,5-6,9-10H,4,7-8,12-13H2,1-2H3
InChIKeyAEZJRQHNKOVKMM-UHFFFAOYSA-N
MW227.35 g/mol
LogP3.30
Rot. Bonds1

About N,N-dimethyl-1-(2-phenylethynyl)cyclohexan-1-amine

N,N-dimethyl-1-(2-phenylethynyl)cyclohexan-1-amine (PubChem CID 51370402) has the molecular formula C16H21N and a molecular weight of 227.35 g/mol. Its IUPAC name is N,N-dimethyl-1-(2-phenylethynyl)cyclohexan-1-amine.

Molecular Properties

Compound NameN,N-dimethyl-1-(2-phenylethynyl)cyclohexan-1-amine
PubChem CID51370402
Molecular FormulaC16H21N
Molecular Weight227.35 g/mol
Exact Mass227.17
IUPAC NameN,N-dimethyl-1-(2-phenylethynyl)cyclohexan-1-amine
SMILESCN(C)C1(C#Cc2ccccc2)CCCCC1
InChIInChI=1S/C16H21N/c1-17(2)16(12-7-4-8-13-16)14-11-15-9-5-3-6-10-15/h3,5-6,9-10H,4,7-8,12-13H2,1-2H3
InChIKeyAEZJRQHNKOVKMM-UHFFFAOYSA-N
XLogP3.30
TPSA3.24 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500227.35
LogP ≤ 53.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N,N-dimethyl-1-(2-phenylethynyl)cyclohexan-1-amine?
The IUPAC name of N,N-dimethyl-1-(2-phenylethynyl)cyclohexan-1-amine (CID 51370402) is N,N-dimethyl-1-(2-phenylethynyl)cyclohexan-1-amine.
What is the SMILES notation for N,N-dimethyl-1-(2-phenylethynyl)cyclohexan-1-amine?
The canonical SMILES for N,N-dimethyl-1-(2-phenylethynyl)cyclohexan-1-amine is CN(C)C1(C#Cc2ccccc2)CCCCC1.
What is the InChIKey of N,N-dimethyl-1-(2-phenylethynyl)cyclohexan-1-amine?
The InChIKey is AEZJRQHNKOVKMM-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21N/c1-17(2)16(12-7-4-8-13-16)14-11-15-9-5-3-6-10-15/h3,5-6,9-10H,4,7-8,12-13H2,1-2H3.
What are the key properties of N,N-dimethyl-1-(2-phenylethynyl)cyclohexan-1-amine?
N,N-dimethyl-1-(2-phenylethynyl)cyclohexan-1-amine has a molecular weight of 227.35 g/mol, XLogP of 3.30, 1 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for N,N-dimethyl-1-(2-phenylethynyl)cyclohexan-1-amine is sourced from PubChem (CID 51370402), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).