acetonitrile;3-[4-(4-chlorocyclohexyl)phenyl]-N-(2-phenylethyl)-N-propan-2-ylpropan-1-amine

C28H39ClN2 — CID 70239051

IUPACacetonitrile;3-[4-(4-chlorocyclohexyl)phenyl]-N-(2-phenylethyl)-N-propan-2-ylpropan-1-amine
SMILESCC#N.CC(C)N(CCCc1ccc(C2CCC(Cl)CC2)cc1)CCc1ccccc1
InChIInChI=1S/C26H36ClN.C2H3N/c1-21(2)28(20-18-22-7-4-3-5-8-22)19-6-9-23-10-12-24(13-11-23)25-14-16-26(27)17-15-25;1-2-3/h3-5,7-8,10-13,21,25-26H,6,9,14-20H2,1-2H3;1H3
InChIKeyDRNWYYKIJSWXLU-UHFFFAOYSA-N
MW439.09 g/mol
LogP7.37
Rot. Bonds9

About acetonitrile;3-[4-(4-chlorocyclohexyl)phenyl]-N-(2-phenylethyl)-N-propan-2-ylpropan-1-amine

acetonitrile;3-[4-(4-chlorocyclohexyl)phenyl]-N-(2-phenylethyl)-N-propan-2-ylpropan-1-amine (PubChem CID 70239051) has the molecular formula C28H39ClN2 and a molecular weight of 439.09 g/mol. Its IUPAC name is acetonitrile;3-[4-(4-chlorocyclohexyl)phenyl]-N-(2-phenylethyl)-N-propan-2-ylpropan-1-amine.

Molecular Properties

Compound Nameacetonitrile;3-[4-(4-chlorocyclohexyl)phenyl]-N-(2-phenylethyl)-N-propan-2-ylpropan-1-amine
PubChem CID70239051
Molecular FormulaC28H39ClN2
Molecular Weight439.09 g/mol
Exact Mass438.28
IUPAC Nameacetonitrile;3-[4-(4-chlorocyclohexyl)phenyl]-N-(2-phenylethyl)-N-propan-2-ylpropan-1-amine
SMILESCC#N.CC(C)N(CCCc1ccc(C2CCC(Cl)CC2)cc1)CCc1ccccc1
InChIInChI=1S/C26H36ClN.C2H3N/c1-21(2)28(20-18-22-7-4-3-5-8-22)19-6-9-23-10-12-24(13-11-23)25-14-16-26(27)17-15-25;1-2-3/h3-5,7-8,10-13,21,25-26H,6,9,14-20H2,1-2H3;1H3
InChIKeyDRNWYYKIJSWXLU-UHFFFAOYSA-N
XLogP7.37
TPSA27.03 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500439.09
LogP ≤ 57.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

acetonitrile;3-[4-(3,4-difluorocyclopentyl)phenyl]-N-(2-phenylethyl)-N-propan-2-ylpropan-1-amine
CID 70242952
acetonitrile;N-(2-phenylethyl)-N-propan-2-yl-3-[4-[3-(trifluoromethyl)cyclopentyl]phenyl]propan-1-amine
CID 70242560
acetonitrile;N-benzyl-3-[4-(3-bromocyclopentyl)phenyl]-N-propan-2-ylpropan-1-amine
CID 70242049
3-[4-(2-fluorocyclopropyl)phenyl]-N-(2-phenylethyl)-N-propan-2-ylpropan-1-amine
CID 70241891
N-(2-phenylethyl)-N-propan-2-yl-3-[4-[2-(trifluoromethyl)cyclobutyl]phenyl]propan-1-amine
CID 70242679
acetonitrile;N-benzyl-N-methyl-3-[4-[4-(trifluoromethyl)cyclohexyl]phenyl]propan-1-amine
CID 70238772
acetonitrile;3-[4-(2,6-dichlorocyclohexyl)phenyl]-N-(2-phenylethyl)-N-propylpropan-1-amine
CID 70242835
2-cyclobutyl-5-[2-phenylethyl(propan-2-yl)amino]-2-[2-(trifluoromethyl)phenyl]pentanenitrile
CID 154428274
acetonitrile;4-[4-(3,4-difluorocyclohexyl)phenyl]-N-(2-phenylethyl)-N-propan-2-ylbutan-2-amine
CID 70242785
2-cyclobutyl-5-[2-phenylethyl(propan-2-yl)amino]-2-[4-(trifluoromethyl)phenyl]pentanenitrile
CID 154428253
acetonitrile;4-[4-(2,3-dichlorocyclobutyl)phenyl]-N-ethyl-N-(2-phenylethyl)butan-2-amine
CID 70238788
acetonitrile;N-benzyl-3-[4-(3-bromocyclopentyl)phenyl]-N-propylpropan-1-amine
CID 70241565

Frequently Asked Questions

What is the IUPAC name of acetonitrile;3-[4-(4-chlorocyclohexyl)phenyl]-N-(2-phenylethyl)-N-propan-2-ylpropan-1-amine?
The IUPAC name of acetonitrile;3-[4-(4-chlorocyclohexyl)phenyl]-N-(2-phenylethyl)-N-propan-2-ylpropan-1-amine (CID 70239051) is acetonitrile;3-[4-(4-chlorocyclohexyl)phenyl]-N-(2-phenylethyl)-N-propan-2-ylpropan-1-amine.
What is the SMILES notation for acetonitrile;3-[4-(4-chlorocyclohexyl)phenyl]-N-(2-phenylethyl)-N-propan-2-ylpropan-1-amine?
The canonical SMILES for acetonitrile;3-[4-(4-chlorocyclohexyl)phenyl]-N-(2-phenylethyl)-N-propan-2-ylpropan-1-amine is CC#N.CC(C)N(CCCc1ccc(C2CCC(Cl)CC2)cc1)CCc1ccccc1.
What is the InChIKey of acetonitrile;3-[4-(4-chlorocyclohexyl)phenyl]-N-(2-phenylethyl)-N-propan-2-ylpropan-1-amine?
The InChIKey is DRNWYYKIJSWXLU-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H36ClN.C2H3N/c1-21(2)28(20-18-22-7-4-3-5-8-22)19-6-9-23-10-12-24(13-11-23)25-14-16-26(27)17-15-25;1-2-3/h3-5,7-8,10-13,21,25-26H,6,9,14-20H2,1-2H3;1H3.
What are the key properties of acetonitrile;3-[4-(4-chlorocyclohexyl)phenyl]-N-(2-phenylethyl)-N-propan-2-ylpropan-1-amine?
acetonitrile;3-[4-(4-chlorocyclohexyl)phenyl]-N-(2-phenylethyl)-N-propan-2-ylpropan-1-amine has a molecular weight of 439.09 g/mol, XLogP of 7.37, 9 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for acetonitrile;3-[4-(4-chlorocyclohexyl)phenyl]-N-(2-phenylethyl)-N-propan-2-ylpropan-1-amine is sourced from PubChem (CID 70239051), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).