N-benzyl-2-[2-ethyl-2-methyl-4-(4-methylphenyl)oxan-4-yl]ethanamine

C24H33NO — CID 2880253

IUPACN-benzyl-2-[2-ethyl-2-methyl-4-(4-methylphenyl)oxan-4-yl]ethanamine
SMILESCCC1(C)CC(CCNCc2ccccc2)(c2ccc(C)cc2)CCO1
InChIInChI=1S/C24H33NO/c1-4-23(3)19-24(15-17-26-23,22-12-10-20(2)11-13-22)14-16-25-18-21-8-6-5-7-9-21/h5-13,25H,4,14-19H2,1-3H3
InChIKeyZIRNGNXKDWRMQW-UHFFFAOYSA-N
MW351.53 g/mol
LogP5.39
Rot. Bonds7

About N-benzyl-2-[2-ethyl-2-methyl-4-(4-methylphenyl)oxan-4-yl]ethanamine

N-benzyl-2-[2-ethyl-2-methyl-4-(4-methylphenyl)oxan-4-yl]ethanamine (PubChem CID 2880253) has the molecular formula C24H33NO and a molecular weight of 351.53 g/mol. Its IUPAC name is N-benzyl-2-[2-ethyl-2-methyl-4-(4-methylphenyl)oxan-4-yl]ethanamine.

Molecular Properties

Compound NameN-benzyl-2-[2-ethyl-2-methyl-4-(4-methylphenyl)oxan-4-yl]ethanamine
PubChem CID2880253
Molecular FormulaC24H33NO
Molecular Weight351.53 g/mol
Exact Mass351.26
IUPAC NameN-benzyl-2-[2-ethyl-2-methyl-4-(4-methylphenyl)oxan-4-yl]ethanamine
SMILESCCC1(C)CC(CCNCc2ccccc2)(c2ccc(C)cc2)CCO1
InChIInChI=1S/C24H33NO/c1-4-23(3)19-24(15-17-26-23,22-12-10-20(2)11-13-22)14-16-25-18-21-8-6-5-7-9-21/h5-13,25H,4,14-19H2,1-3H3
InChIKeyZIRNGNXKDWRMQW-UHFFFAOYSA-N
XLogP5.39
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500351.53
LogP ≤ 55.39
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-benzyl-2-[2-ethyl-2-methyl-4-(4-methylphenyl)oxan-4-yl]ethanamine?
The IUPAC name of N-benzyl-2-[2-ethyl-2-methyl-4-(4-methylphenyl)oxan-4-yl]ethanamine (CID 2880253) is N-benzyl-2-[2-ethyl-2-methyl-4-(4-methylphenyl)oxan-4-yl]ethanamine.
What is the SMILES notation for N-benzyl-2-[2-ethyl-2-methyl-4-(4-methylphenyl)oxan-4-yl]ethanamine?
The canonical SMILES for N-benzyl-2-[2-ethyl-2-methyl-4-(4-methylphenyl)oxan-4-yl]ethanamine is CCC1(C)CC(CCNCc2ccccc2)(c2ccc(C)cc2)CCO1.
What is the InChIKey of N-benzyl-2-[2-ethyl-2-methyl-4-(4-methylphenyl)oxan-4-yl]ethanamine?
The InChIKey is ZIRNGNXKDWRMQW-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H33NO/c1-4-23(3)19-24(15-17-26-23,22-12-10-20(2)11-13-22)14-16-25-18-21-8-6-5-7-9-21/h5-13,25H,4,14-19H2,1-3H3.
What are the key properties of N-benzyl-2-[2-ethyl-2-methyl-4-(4-methylphenyl)oxan-4-yl]ethanamine?
N-benzyl-2-[2-ethyl-2-methyl-4-(4-methylphenyl)oxan-4-yl]ethanamine has a molecular weight of 351.53 g/mol, XLogP of 5.39, 7 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-benzyl-2-[2-ethyl-2-methyl-4-(4-methylphenyl)oxan-4-yl]ethanamine is sourced from PubChem (CID 2880253), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).