acetonitrile;3-[4-(2,6-dichlorocyclohexyl)phenyl]-N-(2-phenylethyl)-N-propylpropan-1-amine

C28H38Cl2N2 — CID 70242835

IUPACacetonitrile;3-[4-(2,6-dichlorocyclohexyl)phenyl]-N-(2-phenylethyl)-N-propylpropan-1-amine
SMILESCC#N.CCCN(CCCc1ccc(C2C(Cl)CCCC2Cl)cc1)CCc1ccccc1
InChIInChI=1S/C26H35Cl2N.C2H3N/c1-2-18-29(20-17-21-8-4-3-5-9-21)19-7-10-22-13-15-23(16-14-22)26-24(27)11-6-12-25(26)28;1-2-3/h3-5,8-9,13-16,24-26H,2,6-7,10-12,17-20H2,1H3;1H3
InChIKeyJLYLHTIVLKQQCB-UHFFFAOYSA-N
MW473.53 g/mol
LogP7.59
Rot. Bonds10

About acetonitrile;3-[4-(2,6-dichlorocyclohexyl)phenyl]-N-(2-phenylethyl)-N-propylpropan-1-amine

acetonitrile;3-[4-(2,6-dichlorocyclohexyl)phenyl]-N-(2-phenylethyl)-N-propylpropan-1-amine (PubChem CID 70242835) has the molecular formula C28H38Cl2N2 and a molecular weight of 473.53 g/mol. Its IUPAC name is acetonitrile;3-[4-(2,6-dichlorocyclohexyl)phenyl]-N-(2-phenylethyl)-N-propylpropan-1-amine.

Molecular Properties

Compound Nameacetonitrile;3-[4-(2,6-dichlorocyclohexyl)phenyl]-N-(2-phenylethyl)-N-propylpropan-1-amine
PubChem CID70242835
Molecular FormulaC28H38Cl2N2
Molecular Weight473.53 g/mol
Exact Mass472.24
IUPAC Nameacetonitrile;3-[4-(2,6-dichlorocyclohexyl)phenyl]-N-(2-phenylethyl)-N-propylpropan-1-amine
SMILESCC#N.CCCN(CCCc1ccc(C2C(Cl)CCCC2Cl)cc1)CCc1ccccc1
InChIInChI=1S/C26H35Cl2N.C2H3N/c1-2-18-29(20-17-21-8-4-3-5-9-21)19-7-10-22-13-15-23(16-14-22)26-24(27)11-6-12-25(26)28;1-2-3/h3-5,8-9,13-16,24-26H,2,6-7,10-12,17-20H2,1H3;1H3
InChIKeyJLYLHTIVLKQQCB-UHFFFAOYSA-N
XLogP7.59
TPSA27.03 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds10
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500473.53
LogP ≤ 57.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze acetonitrile;3-[4-(2,6-dichlorocyclohexyl)phenyl]-N-(2-phenylethyl)-N-propylpropan-1-amine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

acetonitrile;3-[4-(2,6-difluorocyclohexyl)phenyl]-N-(2-phenylethyl)-N-propylpropan-1-amine
CID 70243785
acetonitrile;N-benzyl-4-[4-(2,6-dichlorocyclohexyl)phenyl]-N-methylbutan-2-amine
CID 70241896
N-(2-phenylethyl)-N-propyl-3-[4-[2-(trifluoromethyl)cyclohexyl]phenyl]propan-1-amine
CID 70242553
N-benzyl-3-[4-(2-chlorocyclopropyl)phenyl]-N-propylpropan-1-amine
CID 70243047
3-[4-(2,3-difluorocyclobutyl)phenyl]-N-(2-phenylethyl)-N-propylpropan-1-amine
CID 70242607
acetonitrile;N-benzyl-3-[4-(2,6-difluorocyclohexyl)phenyl]-N-methylpropan-1-amine
CID 70238882
N-(2-phenylethyl)-N-propyl-3-[4-[3-(trifluoromethyl)cyclopentyl]phenyl]propan-1-amine
CID 70238562
acetonitrile;N-benzyl-3-[4-(3-bromocyclopentyl)phenyl]-N-propylpropan-1-amine
CID 70241565
acetonitrile;3-[2,6-bis(1-chlorocyclopentyl)phenyl]-N-(2-phenylethyl)-N-propylpropan-1-amine
CID 70241812
acetonitrile;3-[4-(4-chlorocyclohexyl)phenyl]-N-(2-phenylethyl)-N-propan-2-ylpropan-1-amine
CID 70239051
acetonitrile;3-[2,6-bis(1-fluorocyclobutyl)phenyl]-N-(2-phenylethyl)-N-propylpropan-1-amine
CID 70243203
15-phenyl-N,N-dipropylpentadecan-1-amine;hydrate
CID 173447970

Frequently Asked Questions

What is the IUPAC name of acetonitrile;3-[4-(2,6-dichlorocyclohexyl)phenyl]-N-(2-phenylethyl)-N-propylpropan-1-amine?
The IUPAC name of acetonitrile;3-[4-(2,6-dichlorocyclohexyl)phenyl]-N-(2-phenylethyl)-N-propylpropan-1-amine (CID 70242835) is acetonitrile;3-[4-(2,6-dichlorocyclohexyl)phenyl]-N-(2-phenylethyl)-N-propylpropan-1-amine.
What is the SMILES notation for acetonitrile;3-[4-(2,6-dichlorocyclohexyl)phenyl]-N-(2-phenylethyl)-N-propylpropan-1-amine?
The canonical SMILES for acetonitrile;3-[4-(2,6-dichlorocyclohexyl)phenyl]-N-(2-phenylethyl)-N-propylpropan-1-amine is CC#N.CCCN(CCCc1ccc(C2C(Cl)CCCC2Cl)cc1)CCc1ccccc1.
What is the InChIKey of acetonitrile;3-[4-(2,6-dichlorocyclohexyl)phenyl]-N-(2-phenylethyl)-N-propylpropan-1-amine?
The InChIKey is JLYLHTIVLKQQCB-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H35Cl2N.C2H3N/c1-2-18-29(20-17-21-8-4-3-5-9-21)19-7-10-22-13-15-23(16-14-22)26-24(27)11-6-12-25(26)28;1-2-3/h3-5,8-9,13-16,24-26H,2,6-7,10-12,17-20H2,1H3;1H3.
What are the key properties of acetonitrile;3-[4-(2,6-dichlorocyclohexyl)phenyl]-N-(2-phenylethyl)-N-propylpropan-1-amine?
acetonitrile;3-[4-(2,6-dichlorocyclohexyl)phenyl]-N-(2-phenylethyl)-N-propylpropan-1-amine has a molecular weight of 473.53 g/mol, XLogP of 7.59, 10 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for acetonitrile;3-[4-(2,6-dichlorocyclohexyl)phenyl]-N-(2-phenylethyl)-N-propylpropan-1-amine is sourced from PubChem (CID 70242835), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).