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

C23H31NO — CID 23568990

IUPACN-[(4-methylphenyl)methyl]-3-(oxan-4-yl)-4-phenylbutan-1-amine
SMILESCc1ccc(CNCCC(Cc2ccccc2)C2CCOCC2)cc1
InChIInChI=1S/C23H31NO/c1-19-7-9-21(10-8-19)18-24-14-11-23(22-12-15-25-16-13-22)17-20-5-3-2-4-6-20/h2-10,22-24H,11-18H2,1H3
InChIKeyQYHFQGLONKSKIT-UHFFFAOYSA-N
MW337.51 g/mol
LogP4.76
Rot. Bonds8

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

N-[(4-methylphenyl)methyl]-3-(oxan-4-yl)-4-phenylbutan-1-amine (PubChem CID 23568990) has the molecular formula C23H31NO and a molecular weight of 337.51 g/mol. Its IUPAC name is N-[(4-methylphenyl)methyl]-3-(oxan-4-yl)-4-phenylbutan-1-amine.

Molecular Properties

Compound NameN-[(4-methylphenyl)methyl]-3-(oxan-4-yl)-4-phenylbutan-1-amine
PubChem CID23568990
Molecular FormulaC23H31NO
Molecular Weight337.51 g/mol
Exact Mass337.24
IUPAC NameN-[(4-methylphenyl)methyl]-3-(oxan-4-yl)-4-phenylbutan-1-amine
SMILESCc1ccc(CNCCC(Cc2ccccc2)C2CCOCC2)cc1
InChIInChI=1S/C23H31NO/c1-19-7-9-21(10-8-19)18-24-14-11-23(22-12-15-25-16-13-22)17-20-5-3-2-4-6-20/h2-10,22-24H,11-18H2,1H3
InChIKeyQYHFQGLONKSKIT-UHFFFAOYSA-N
XLogP4.76
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.51
LogP ≤ 54.76
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-methylphenyl)methyl]-3-(oxan-4-yl)-4-phenylbutan-1-amine?
The IUPAC name of N-[(4-methylphenyl)methyl]-3-(oxan-4-yl)-4-phenylbutan-1-amine (CID 23568990) is N-[(4-methylphenyl)methyl]-3-(oxan-4-yl)-4-phenylbutan-1-amine.
What is the SMILES notation for N-[(4-methylphenyl)methyl]-3-(oxan-4-yl)-4-phenylbutan-1-amine?
The canonical SMILES for N-[(4-methylphenyl)methyl]-3-(oxan-4-yl)-4-phenylbutan-1-amine is Cc1ccc(CNCCC(Cc2ccccc2)C2CCOCC2)cc1.
What is the InChIKey of N-[(4-methylphenyl)methyl]-3-(oxan-4-yl)-4-phenylbutan-1-amine?
The InChIKey is QYHFQGLONKSKIT-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H31NO/c1-19-7-9-21(10-8-19)18-24-14-11-23(22-12-15-25-16-13-22)17-20-5-3-2-4-6-20/h2-10,22-24H,11-18H2,1H3.
What are the key properties of N-[(4-methylphenyl)methyl]-3-(oxan-4-yl)-4-phenylbutan-1-amine?
N-[(4-methylphenyl)methyl]-3-(oxan-4-yl)-4-phenylbutan-1-amine has a molecular weight of 337.51 g/mol, XLogP of 4.76, 8 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4-methylphenyl)methyl]-3-(oxan-4-yl)-4-phenylbutan-1-amine is sourced from PubChem (CID 23568990), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).