N-(1-cyclohexyl-3-phenylprop-2-ynyl)-N-methylaniline

C22H25N — CID 46185048

IUPACN-(1-cyclohexyl-3-phenylprop-2-ynyl)-N-methylaniline
SMILESCN(c1ccccc1)C(C#Cc1ccccc1)C1CCCCC1
InChIInChI=1S/C22H25N/c1-23(21-15-9-4-10-16-21)22(20-13-7-3-8-14-20)18-17-19-11-5-2-6-12-19/h2,4-6,9-12,15-16,20,22H,3,7-8,13-14H2,1H3
InChIKeyDVCCAICCLKLCBO-UHFFFAOYSA-N
MW303.45 g/mol
LogP5.12
Rot. Bonds3

About N-(1-cyclohexyl-3-phenylprop-2-ynyl)-N-methylaniline

N-(1-cyclohexyl-3-phenylprop-2-ynyl)-N-methylaniline (PubChem CID 46185048) has the molecular formula C22H25N and a molecular weight of 303.45 g/mol. Its IUPAC name is N-(1-cyclohexyl-3-phenylprop-2-ynyl)-N-methylaniline.

Molecular Properties

Compound NameN-(1-cyclohexyl-3-phenylprop-2-ynyl)-N-methylaniline
PubChem CID46185048
Molecular FormulaC22H25N
Molecular Weight303.45 g/mol
Exact Mass303.20
IUPAC NameN-(1-cyclohexyl-3-phenylprop-2-ynyl)-N-methylaniline
SMILESCN(c1ccccc1)C(C#Cc1ccccc1)C1CCCCC1
InChIInChI=1S/C22H25N/c1-23(21-15-9-4-10-16-21)22(20-13-7-3-8-14-20)18-17-19-11-5-2-6-12-19/h2,4-6,9-12,15-16,20,22H,3,7-8,13-14H2,1H3
InChIKeyDVCCAICCLKLCBO-UHFFFAOYSA-N
XLogP5.12
TPSA3.24 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500303.45
LogP ≤ 55.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

1-cyclohexyl-N,N-dimethyl-3-phenylprop-2-yn-1-amine
CID 132609452
1-cyclohexyl-4-phenylbut-3-yne-1,2-diol
CID 134942948
1-cyclohexyl-3-phenylprop-2-yn-1-ol
CID 11042123
N-(1-cyclopropylethyl)-N-methylaniline
CID 134851823
1-cyclohexyl-N-(3-phenylprop-2-ynyl)propan-1-amine
CID 55069022
(1S)-1-cyclopropyl-3-phenylprop-2-yn-1-ol
CID 130716301
2-phenylethynylcyclooctane
CID 71426639
4-phenylbut-3-yn-2-amine;hydrochloride
CID 146445428
1-cyclohexyl-N-ethyl-N'-methyl-N'-phenylethane-1,2-diamine
CID 104744322
methyl N-cyclohexyl-N-(2-phenylethynyl)carbamate
CID 11265365
oxophosphanium;2-phenylethynylbenzene
CID 161111354
1-cyclohexyl-3-(4-methoxyphenyl)-N-(1-phenylethyl)prop-2-yn-1-amine
CID 77194557

Frequently Asked Questions

What is the IUPAC name of N-(1-cyclohexyl-3-phenylprop-2-ynyl)-N-methylaniline?
The IUPAC name of N-(1-cyclohexyl-3-phenylprop-2-ynyl)-N-methylaniline (CID 46185048) is N-(1-cyclohexyl-3-phenylprop-2-ynyl)-N-methylaniline.
What is the SMILES notation for N-(1-cyclohexyl-3-phenylprop-2-ynyl)-N-methylaniline?
The canonical SMILES for N-(1-cyclohexyl-3-phenylprop-2-ynyl)-N-methylaniline is CN(c1ccccc1)C(C#Cc1ccccc1)C1CCCCC1.
What is the InChIKey of N-(1-cyclohexyl-3-phenylprop-2-ynyl)-N-methylaniline?
The InChIKey is DVCCAICCLKLCBO-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25N/c1-23(21-15-9-4-10-16-21)22(20-13-7-3-8-14-20)18-17-19-11-5-2-6-12-19/h2,4-6,9-12,15-16,20,22H,3,7-8,13-14H2,1H3.
What are the key properties of N-(1-cyclohexyl-3-phenylprop-2-ynyl)-N-methylaniline?
N-(1-cyclohexyl-3-phenylprop-2-ynyl)-N-methylaniline has a molecular weight of 303.45 g/mol, XLogP of 5.12, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1-cyclohexyl-3-phenylprop-2-ynyl)-N-methylaniline is sourced from PubChem (CID 46185048), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).