3-(2,2-dimethyloxan-4-yl)-N-[(4-methoxyphenyl)methyl]-3-phenylpropan-1-amine

C24H33NO2 — CID 2877775

IUPAC3-(2,2-dimethyloxan-4-yl)-N-[(4-methoxyphenyl)methyl]-3-phenylpropan-1-amine
SMILESCOc1ccc(CNCCC(c2ccccc2)C2CCOC(C)(C)C2)cc1
InChIInChI=1S/C24H33NO2/c1-24(2)17-21(14-16-27-24)23(20-7-5-4-6-8-20)13-15-25-18-19-9-11-22(26-3)12-10-19/h4-12,21,23,25H,13-18H2,1-3H3
InChIKeyHBNBFAARFWTUME-UHFFFAOYSA-N
MW367.53 g/mol
LogP5.16
Rot. Bonds8

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

3-(2,2-dimethyloxan-4-yl)-N-[(4-methoxyphenyl)methyl]-3-phenylpropan-1-amine (PubChem CID 2877775) has the molecular formula C24H33NO2 and a molecular weight of 367.53 g/mol. Its IUPAC name is 3-(2,2-dimethyloxan-4-yl)-N-[(4-methoxyphenyl)methyl]-3-phenylpropan-1-amine.

Molecular Properties

Compound Name3-(2,2-dimethyloxan-4-yl)-N-[(4-methoxyphenyl)methyl]-3-phenylpropan-1-amine
PubChem CID2877775
Molecular FormulaC24H33NO2
Molecular Weight367.53 g/mol
Exact Mass367.25
IUPAC Name3-(2,2-dimethyloxan-4-yl)-N-[(4-methoxyphenyl)methyl]-3-phenylpropan-1-amine
SMILESCOc1ccc(CNCCC(c2ccccc2)C2CCOC(C)(C)C2)cc1
InChIInChI=1S/C24H33NO2/c1-24(2)17-21(14-16-27-24)23(20-7-5-4-6-8-20)13-15-25-18-19-9-11-22(26-3)12-10-19/h4-12,21,23,25H,13-18H2,1-3H3
InChIKeyHBNBFAARFWTUME-UHFFFAOYSA-N
XLogP5.16
TPSA30.49 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500367.53
LogP ≤ 55.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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 3-(2,2-dimethyloxan-4-yl)-N-[(4-methoxyphenyl)methyl]-3-phenylpropan-1-amine?
The IUPAC name of 3-(2,2-dimethyloxan-4-yl)-N-[(4-methoxyphenyl)methyl]-3-phenylpropan-1-amine (CID 2877775) is 3-(2,2-dimethyloxan-4-yl)-N-[(4-methoxyphenyl)methyl]-3-phenylpropan-1-amine.
What is the SMILES notation for 3-(2,2-dimethyloxan-4-yl)-N-[(4-methoxyphenyl)methyl]-3-phenylpropan-1-amine?
The canonical SMILES for 3-(2,2-dimethyloxan-4-yl)-N-[(4-methoxyphenyl)methyl]-3-phenylpropan-1-amine is COc1ccc(CNCCC(c2ccccc2)C2CCOC(C)(C)C2)cc1.
What is the InChIKey of 3-(2,2-dimethyloxan-4-yl)-N-[(4-methoxyphenyl)methyl]-3-phenylpropan-1-amine?
The InChIKey is HBNBFAARFWTUME-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H33NO2/c1-24(2)17-21(14-16-27-24)23(20-7-5-4-6-8-20)13-15-25-18-19-9-11-22(26-3)12-10-19/h4-12,21,23,25H,13-18H2,1-3H3.
What are the key properties of 3-(2,2-dimethyloxan-4-yl)-N-[(4-methoxyphenyl)methyl]-3-phenylpropan-1-amine?
3-(2,2-dimethyloxan-4-yl)-N-[(4-methoxyphenyl)methyl]-3-phenylpropan-1-amine has a molecular weight of 367.53 g/mol, XLogP of 5.16, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2,2-dimethyloxan-4-yl)-N-[(4-methoxyphenyl)methyl]-3-phenylpropan-1-amine is sourced from PubChem (CID 2877775), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).