3-[2,2-dimethyl-4-(4-methylphenyl)oxan-4-yl]-1-(2-methylphenyl)propan-1-amine

C24H33NO — CID 129158659

IUPAC3-[2,2-dimethyl-4-(4-methylphenyl)oxan-4-yl]-1-(2-methylphenyl)propan-1-amine
SMILESCc1ccc(C2(CCC(N)c3ccccc3C)CCOC(C)(C)C2)cc1
InChIInChI=1S/C24H33NO/c1-18-9-11-20(12-10-18)24(15-16-26-23(3,4)17-24)14-13-22(25)21-8-6-5-7-19(21)2/h5-12,22H,13-17,25H2,1-4H3
InChIKeyMXFXBZWURJDBSA-UHFFFAOYSA-N
MW351.53 g/mol
LogP5.61
Rot. Bonds5

About 3-[2,2-dimethyl-4-(4-methylphenyl)oxan-4-yl]-1-(2-methylphenyl)propan-1-amine

3-[2,2-dimethyl-4-(4-methylphenyl)oxan-4-yl]-1-(2-methylphenyl)propan-1-amine (PubChem CID 129158659) has the molecular formula C24H33NO and a molecular weight of 351.53 g/mol. Its IUPAC name is 3-[2,2-dimethyl-4-(4-methylphenyl)oxan-4-yl]-1-(2-methylphenyl)propan-1-amine.

Molecular Properties

Compound Name3-[2,2-dimethyl-4-(4-methylphenyl)oxan-4-yl]-1-(2-methylphenyl)propan-1-amine
PubChem CID129158659
Molecular FormulaC24H33NO
Molecular Weight351.53 g/mol
Exact Mass351.26
IUPAC Name3-[2,2-dimethyl-4-(4-methylphenyl)oxan-4-yl]-1-(2-methylphenyl)propan-1-amine
SMILESCc1ccc(C2(CCC(N)c3ccccc3C)CCOC(C)(C)C2)cc1
InChIInChI=1S/C24H33NO/c1-18-9-11-20(12-10-18)24(15-16-26-23(3,4)17-24)14-13-22(25)21-8-6-5-7-19(21)2/h5-12,22H,13-17,25H2,1-4H3
InChIKeyMXFXBZWURJDBSA-UHFFFAOYSA-N
XLogP5.61
TPSA35.25 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500351.53
LogP ≤ 55.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 3-[2,2-dimethyl-4-(4-methylphenyl)oxan-4-yl]-1-(2-methylphenyl)propan-1-amine?
The IUPAC name of 3-[2,2-dimethyl-4-(4-methylphenyl)oxan-4-yl]-1-(2-methylphenyl)propan-1-amine (CID 129158659) is 3-[2,2-dimethyl-4-(4-methylphenyl)oxan-4-yl]-1-(2-methylphenyl)propan-1-amine.
What is the SMILES notation for 3-[2,2-dimethyl-4-(4-methylphenyl)oxan-4-yl]-1-(2-methylphenyl)propan-1-amine?
The canonical SMILES for 3-[2,2-dimethyl-4-(4-methylphenyl)oxan-4-yl]-1-(2-methylphenyl)propan-1-amine is Cc1ccc(C2(CCC(N)c3ccccc3C)CCOC(C)(C)C2)cc1.
What is the InChIKey of 3-[2,2-dimethyl-4-(4-methylphenyl)oxan-4-yl]-1-(2-methylphenyl)propan-1-amine?
The InChIKey is MXFXBZWURJDBSA-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H33NO/c1-18-9-11-20(12-10-18)24(15-16-26-23(3,4)17-24)14-13-22(25)21-8-6-5-7-19(21)2/h5-12,22H,13-17,25H2,1-4H3.
What are the key properties of 3-[2,2-dimethyl-4-(4-methylphenyl)oxan-4-yl]-1-(2-methylphenyl)propan-1-amine?
3-[2,2-dimethyl-4-(4-methylphenyl)oxan-4-yl]-1-(2-methylphenyl)propan-1-amine has a molecular weight of 351.53 g/mol, XLogP of 5.61, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2,2-dimethyl-4-(4-methylphenyl)oxan-4-yl]-1-(2-methylphenyl)propan-1-amine is sourced from PubChem (CID 129158659), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).