N-[(4-chlorophenyl)methyl]-3-(2,2-dimethyloxan-4-yl)-4-phenylbutan-1-amine

C24H32ClNO — CID 22171245

IUPACN-[(4-chlorophenyl)methyl]-3-(2,2-dimethyloxan-4-yl)-4-phenylbutan-1-amine
SMILESCC1(C)CC(C(CCNCc2ccc(Cl)cc2)Cc2ccccc2)CCO1
InChIInChI=1S/C24H32ClNO/c1-24(2)17-22(13-15-27-24)21(16-19-6-4-3-5-7-19)12-14-26-18-20-8-10-23(25)11-9-20/h3-11,21-22,26H,12-18H2,1-2H3
InChIKeyNZJGSPISYIYRJG-UHFFFAOYSA-N
MW385.98 g/mol
LogP5.88
Rot. Bonds8

About N-[(4-chlorophenyl)methyl]-3-(2,2-dimethyloxan-4-yl)-4-phenylbutan-1-amine

N-[(4-chlorophenyl)methyl]-3-(2,2-dimethyloxan-4-yl)-4-phenylbutan-1-amine (PubChem CID 22171245) has the molecular formula C24H32ClNO and a molecular weight of 385.98 g/mol. Its IUPAC name is N-[(4-chlorophenyl)methyl]-3-(2,2-dimethyloxan-4-yl)-4-phenylbutan-1-amine.

Molecular Properties

Compound NameN-[(4-chlorophenyl)methyl]-3-(2,2-dimethyloxan-4-yl)-4-phenylbutan-1-amine
PubChem CID22171245
Molecular FormulaC24H32ClNO
Molecular Weight385.98 g/mol
Exact Mass385.22
IUPAC NameN-[(4-chlorophenyl)methyl]-3-(2,2-dimethyloxan-4-yl)-4-phenylbutan-1-amine
SMILESCC1(C)CC(C(CCNCc2ccc(Cl)cc2)Cc2ccccc2)CCO1
InChIInChI=1S/C24H32ClNO/c1-24(2)17-22(13-15-27-24)21(16-19-6-4-3-5-7-19)12-14-26-18-20-8-10-23(25)11-9-20/h3-11,21-22,26H,12-18H2,1-2H3
InChIKeyNZJGSPISYIYRJG-UHFFFAOYSA-N
XLogP5.88
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500385.98
LogP ≤ 55.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[(4-chlorophenyl)methyl]-3-(2,2-dimethyloxan-4-yl)-4-phenylbutan-1-amine?
The IUPAC name of N-[(4-chlorophenyl)methyl]-3-(2,2-dimethyloxan-4-yl)-4-phenylbutan-1-amine (CID 22171245) is N-[(4-chlorophenyl)methyl]-3-(2,2-dimethyloxan-4-yl)-4-phenylbutan-1-amine.
What is the SMILES notation for N-[(4-chlorophenyl)methyl]-3-(2,2-dimethyloxan-4-yl)-4-phenylbutan-1-amine?
The canonical SMILES for N-[(4-chlorophenyl)methyl]-3-(2,2-dimethyloxan-4-yl)-4-phenylbutan-1-amine is CC1(C)CC(C(CCNCc2ccc(Cl)cc2)Cc2ccccc2)CCO1.
What is the InChIKey of N-[(4-chlorophenyl)methyl]-3-(2,2-dimethyloxan-4-yl)-4-phenylbutan-1-amine?
The InChIKey is NZJGSPISYIYRJG-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H32ClNO/c1-24(2)17-22(13-15-27-24)21(16-19-6-4-3-5-7-19)12-14-26-18-20-8-10-23(25)11-9-20/h3-11,21-22,26H,12-18H2,1-2H3.
What are the key properties of N-[(4-chlorophenyl)methyl]-3-(2,2-dimethyloxan-4-yl)-4-phenylbutan-1-amine?
N-[(4-chlorophenyl)methyl]-3-(2,2-dimethyloxan-4-yl)-4-phenylbutan-1-amine has a molecular weight of 385.98 g/mol, XLogP of 5.88, 8 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4-chlorophenyl)methyl]-3-(2,2-dimethyloxan-4-yl)-4-phenylbutan-1-amine is sourced from PubChem (CID 22171245), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).