N-[(4-chlorophenyl)methyl]-3-(oxan-4-yl)-4-phenylbutan-1-amine

C22H28ClNO — CID 23568999

IUPACN-[(4-chlorophenyl)methyl]-3-(oxan-4-yl)-4-phenylbutan-1-amine
SMILESClc1ccc(CNCCC(Cc2ccccc2)C2CCOCC2)cc1
InChIInChI=1S/C22H28ClNO/c23-22-8-6-19(7-9-22)17-24-13-10-21(20-11-14-25-15-12-20)16-18-4-2-1-3-5-18/h1-9,20-21,24H,10-17H2
InChIKeyOMGBBSGFYLXJJU-UHFFFAOYSA-N
MW357.93 g/mol
LogP5.11
Rot. Bonds8

About N-[(4-chlorophenyl)methyl]-3-(oxan-4-yl)-4-phenylbutan-1-amine

N-[(4-chlorophenyl)methyl]-3-(oxan-4-yl)-4-phenylbutan-1-amine (PubChem CID 23568999) has the molecular formula C22H28ClNO and a molecular weight of 357.93 g/mol. Its IUPAC name is N-[(4-chlorophenyl)methyl]-3-(oxan-4-yl)-4-phenylbutan-1-amine.

Molecular Properties

Compound NameN-[(4-chlorophenyl)methyl]-3-(oxan-4-yl)-4-phenylbutan-1-amine
PubChem CID23568999
Molecular FormulaC22H28ClNO
Molecular Weight357.93 g/mol
Exact Mass357.19
IUPAC NameN-[(4-chlorophenyl)methyl]-3-(oxan-4-yl)-4-phenylbutan-1-amine
SMILESClc1ccc(CNCCC(Cc2ccccc2)C2CCOCC2)cc1
InChIInChI=1S/C22H28ClNO/c23-22-8-6-19(7-9-22)17-24-13-10-21(20-11-14-25-15-12-20)16-18-4-2-1-3-5-18/h1-9,20-21,24H,10-17H2
InChIKeyOMGBBSGFYLXJJU-UHFFFAOYSA-N
XLogP5.11
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500357.93
LogP ≤ 55.11
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-(oxan-4-yl)-4-phenylbutan-1-amine?
The IUPAC name of N-[(4-chlorophenyl)methyl]-3-(oxan-4-yl)-4-phenylbutan-1-amine (CID 23568999) is N-[(4-chlorophenyl)methyl]-3-(oxan-4-yl)-4-phenylbutan-1-amine.
What is the SMILES notation for N-[(4-chlorophenyl)methyl]-3-(oxan-4-yl)-4-phenylbutan-1-amine?
The canonical SMILES for N-[(4-chlorophenyl)methyl]-3-(oxan-4-yl)-4-phenylbutan-1-amine is Clc1ccc(CNCCC(Cc2ccccc2)C2CCOCC2)cc1.
What is the InChIKey of N-[(4-chlorophenyl)methyl]-3-(oxan-4-yl)-4-phenylbutan-1-amine?
The InChIKey is OMGBBSGFYLXJJU-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H28ClNO/c23-22-8-6-19(7-9-22)17-24-13-10-21(20-11-14-25-15-12-20)16-18-4-2-1-3-5-18/h1-9,20-21,24H,10-17H2.
What are the key properties of N-[(4-chlorophenyl)methyl]-3-(oxan-4-yl)-4-phenylbutan-1-amine?
N-[(4-chlorophenyl)methyl]-3-(oxan-4-yl)-4-phenylbutan-1-amine has a molecular weight of 357.93 g/mol, XLogP of 5.11, 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-(oxan-4-yl)-4-phenylbutan-1-amine is sourced from PubChem (CID 23568999), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).