acetonitrile;N-benzyl-4-[4-(2,6-dichlorocyclohexyl)phenyl]-N-methylbutan-2-amine

C26H34Cl2N2 — CID 70241896

IUPACacetonitrile;N-benzyl-4-[4-(2,6-dichlorocyclohexyl)phenyl]-N-methylbutan-2-amine
SMILESCC#N.CC(CCc1ccc(C2C(Cl)CCCC2Cl)cc1)N(C)Cc1ccccc1
InChIInChI=1S/C24H31Cl2N.C2H3N/c1-18(27(2)17-20-7-4-3-5-8-20)11-12-19-13-15-21(16-14-19)24-22(25)9-6-10-23(24)26;1-2-3/h3-5,7-8,13-16,18,22-24H,6,9-12,17H2,1-2H3;1H3
InChIKeyCDUYLBANJQXRPI-UHFFFAOYSA-N
MW445.48 g/mol
LogP7.15
Rot. Bonds7

About acetonitrile;N-benzyl-4-[4-(2,6-dichlorocyclohexyl)phenyl]-N-methylbutan-2-amine

acetonitrile;N-benzyl-4-[4-(2,6-dichlorocyclohexyl)phenyl]-N-methylbutan-2-amine (PubChem CID 70241896) has the molecular formula C26H34Cl2N2 and a molecular weight of 445.48 g/mol. Its IUPAC name is acetonitrile;N-benzyl-4-[4-(2,6-dichlorocyclohexyl)phenyl]-N-methylbutan-2-amine.

Molecular Properties

Compound Nameacetonitrile;N-benzyl-4-[4-(2,6-dichlorocyclohexyl)phenyl]-N-methylbutan-2-amine
PubChem CID70241896
Molecular FormulaC26H34Cl2N2
Molecular Weight445.48 g/mol
Exact Mass444.21
IUPAC Nameacetonitrile;N-benzyl-4-[4-(2,6-dichlorocyclohexyl)phenyl]-N-methylbutan-2-amine
SMILESCC#N.CC(CCc1ccc(C2C(Cl)CCCC2Cl)cc1)N(C)Cc1ccccc1
InChIInChI=1S/C24H31Cl2N.C2H3N/c1-18(27(2)17-20-7-4-3-5-8-20)11-12-19-13-15-21(16-14-19)24-22(25)9-6-10-23(24)26;1-2-3/h3-5,7-8,13-16,18,22-24H,6,9-12,17H2,1-2H3;1H3
InChIKeyCDUYLBANJQXRPI-UHFFFAOYSA-N
XLogP7.15
TPSA27.03 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500445.48
LogP ≤ 57.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of acetonitrile;N-benzyl-4-[4-(2,6-dichlorocyclohexyl)phenyl]-N-methylbutan-2-amine?
The IUPAC name of acetonitrile;N-benzyl-4-[4-(2,6-dichlorocyclohexyl)phenyl]-N-methylbutan-2-amine (CID 70241896) is acetonitrile;N-benzyl-4-[4-(2,6-dichlorocyclohexyl)phenyl]-N-methylbutan-2-amine.
What is the SMILES notation for acetonitrile;N-benzyl-4-[4-(2,6-dichlorocyclohexyl)phenyl]-N-methylbutan-2-amine?
The canonical SMILES for acetonitrile;N-benzyl-4-[4-(2,6-dichlorocyclohexyl)phenyl]-N-methylbutan-2-amine is CC#N.CC(CCc1ccc(C2C(Cl)CCCC2Cl)cc1)N(C)Cc1ccccc1.
What is the InChIKey of acetonitrile;N-benzyl-4-[4-(2,6-dichlorocyclohexyl)phenyl]-N-methylbutan-2-amine?
The InChIKey is CDUYLBANJQXRPI-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H31Cl2N.C2H3N/c1-18(27(2)17-20-7-4-3-5-8-20)11-12-19-13-15-21(16-14-19)24-22(25)9-6-10-23(24)26;1-2-3/h3-5,7-8,13-16,18,22-24H,6,9-12,17H2,1-2H3;1H3.
What are the key properties of acetonitrile;N-benzyl-4-[4-(2,6-dichlorocyclohexyl)phenyl]-N-methylbutan-2-amine?
acetonitrile;N-benzyl-4-[4-(2,6-dichlorocyclohexyl)phenyl]-N-methylbutan-2-amine has a molecular weight of 445.48 g/mol, XLogP of 7.15, 7 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for acetonitrile;N-benzyl-4-[4-(2,6-dichlorocyclohexyl)phenyl]-N-methylbutan-2-amine is sourced from PubChem (CID 70241896), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).