N-[3-(2,2-dimethyloxan-4-yl)-3-(4-methylphenyl)propyl]-1-phenylmethanimine

C24H31NO — CID 3781173

IUPACN-[3-(2,2-dimethyloxan-4-yl)-3-(4-methylphenyl)propyl]-1-phenylmethanimine
SMILESCc1ccc(C(CC/N=C/c2ccccc2)C2CCOC(C)(C)C2)cc1
InChIInChI=1S/C24H31NO/c1-19-9-11-21(12-10-19)23(22-14-16-26-24(2,3)17-22)13-15-25-18-20-7-5-4-6-8-20/h4-12,18,22-23H,13-17H2,1-3H3/b25-18+
InChIKeyAZIRMXJZJODAMB-XIEYBQDHSA-N
MW349.52 g/mol
LogP5.79
Rot. Bonds6

About N-[3-(2,2-dimethyloxan-4-yl)-3-(4-methylphenyl)propyl]-1-phenylmethanimine

N-[3-(2,2-dimethyloxan-4-yl)-3-(4-methylphenyl)propyl]-1-phenylmethanimine (PubChem CID 3781173) has the molecular formula C24H31NO and a molecular weight of 349.52 g/mol. Its IUPAC name is N-[3-(2,2-dimethyloxan-4-yl)-3-(4-methylphenyl)propyl]-1-phenylmethanimine.

Molecular Properties

Compound NameN-[3-(2,2-dimethyloxan-4-yl)-3-(4-methylphenyl)propyl]-1-phenylmethanimine
PubChem CID3781173
Molecular FormulaC24H31NO
Molecular Weight349.52 g/mol
Exact Mass349.24
IUPAC NameN-[3-(2,2-dimethyloxan-4-yl)-3-(4-methylphenyl)propyl]-1-phenylmethanimine
SMILESCc1ccc(C(CC/N=C/c2ccccc2)C2CCOC(C)(C)C2)cc1
InChIInChI=1S/C24H31NO/c1-19-9-11-21(12-10-19)23(22-14-16-26-24(2,3)17-22)13-15-25-18-20-7-5-4-6-8-20/h4-12,18,22-23H,13-17H2,1-3H3/b25-18+
InChIKeyAZIRMXJZJODAMB-XIEYBQDHSA-N
XLogP5.79
TPSA21.59 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500349.52
LogP ≤ 55.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[3-(2,2-dimethyloxan-4-yl)-3-(4-methylphenyl)propyl]-1-phenylmethanimine?
The IUPAC name of N-[3-(2,2-dimethyloxan-4-yl)-3-(4-methylphenyl)propyl]-1-phenylmethanimine (CID 3781173) is N-[3-(2,2-dimethyloxan-4-yl)-3-(4-methylphenyl)propyl]-1-phenylmethanimine.
What is the SMILES notation for N-[3-(2,2-dimethyloxan-4-yl)-3-(4-methylphenyl)propyl]-1-phenylmethanimine?
The canonical SMILES for N-[3-(2,2-dimethyloxan-4-yl)-3-(4-methylphenyl)propyl]-1-phenylmethanimine is Cc1ccc(C(CC/N=C/c2ccccc2)C2CCOC(C)(C)C2)cc1.
What is the InChIKey of N-[3-(2,2-dimethyloxan-4-yl)-3-(4-methylphenyl)propyl]-1-phenylmethanimine?
The InChIKey is AZIRMXJZJODAMB-XIEYBQDHSA-N. The full InChI is InChI=1S/C24H31NO/c1-19-9-11-21(12-10-19)23(22-14-16-26-24(2,3)17-22)13-15-25-18-20-7-5-4-6-8-20/h4-12,18,22-23H,13-17H2,1-3H3/b25-18+.
What are the key properties of N-[3-(2,2-dimethyloxan-4-yl)-3-(4-methylphenyl)propyl]-1-phenylmethanimine?
N-[3-(2,2-dimethyloxan-4-yl)-3-(4-methylphenyl)propyl]-1-phenylmethanimine has a molecular weight of 349.52 g/mol, XLogP of 5.79, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-(2,2-dimethyloxan-4-yl)-3-(4-methylphenyl)propyl]-1-phenylmethanimine is sourced from PubChem (CID 3781173), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).