N-[2-[2,2-dimethyl-4-(4-methylphenyl)oxan-4-yl]ethyl]-1-phenylethanamine

C24H33NO — CID 2901470

IUPACN-[2-[2,2-dimethyl-4-(4-methylphenyl)oxan-4-yl]ethyl]-1-phenylethanamine
SMILESCc1ccc(C2(CCNC(C)c3ccccc3)CCOC(C)(C)C2)cc1
InChIInChI=1S/C24H33NO/c1-19-10-12-22(13-11-19)24(15-17-26-23(3,4)18-24)14-16-25-20(2)21-8-6-5-7-9-21/h5-13,20,25H,14-18H2,1-4H3
InChIKeyXKIIMXKOMFCIEX-UHFFFAOYSA-N
MW351.53 g/mol
LogP5.56
Rot. Bonds6

About N-[2-[2,2-dimethyl-4-(4-methylphenyl)oxan-4-yl]ethyl]-1-phenylethanamine

N-[2-[2,2-dimethyl-4-(4-methylphenyl)oxan-4-yl]ethyl]-1-phenylethanamine (PubChem CID 2901470) has the molecular formula C24H33NO and a molecular weight of 351.53 g/mol. Its IUPAC name is N-[2-[2,2-dimethyl-4-(4-methylphenyl)oxan-4-yl]ethyl]-1-phenylethanamine.

Molecular Properties

Compound NameN-[2-[2,2-dimethyl-4-(4-methylphenyl)oxan-4-yl]ethyl]-1-phenylethanamine
PubChem CID2901470
Molecular FormulaC24H33NO
Molecular Weight351.53 g/mol
Exact Mass351.26
IUPAC NameN-[2-[2,2-dimethyl-4-(4-methylphenyl)oxan-4-yl]ethyl]-1-phenylethanamine
SMILESCc1ccc(C2(CCNC(C)c3ccccc3)CCOC(C)(C)C2)cc1
InChIInChI=1S/C24H33NO/c1-19-10-12-22(13-11-19)24(15-17-26-23(3,4)18-24)14-16-25-20(2)21-8-6-5-7-9-21/h5-13,20,25H,14-18H2,1-4H3
InChIKeyXKIIMXKOMFCIEX-UHFFFAOYSA-N
XLogP5.56
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500351.53
LogP ≤ 55.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of N-[2-[2,2-dimethyl-4-(4-methylphenyl)oxan-4-yl]ethyl]-1-phenylethanamine?
The IUPAC name of N-[2-[2,2-dimethyl-4-(4-methylphenyl)oxan-4-yl]ethyl]-1-phenylethanamine (CID 2901470) is N-[2-[2,2-dimethyl-4-(4-methylphenyl)oxan-4-yl]ethyl]-1-phenylethanamine.
What is the SMILES notation for N-[2-[2,2-dimethyl-4-(4-methylphenyl)oxan-4-yl]ethyl]-1-phenylethanamine?
The canonical SMILES for N-[2-[2,2-dimethyl-4-(4-methylphenyl)oxan-4-yl]ethyl]-1-phenylethanamine is Cc1ccc(C2(CCNC(C)c3ccccc3)CCOC(C)(C)C2)cc1.
What is the InChIKey of N-[2-[2,2-dimethyl-4-(4-methylphenyl)oxan-4-yl]ethyl]-1-phenylethanamine?
The InChIKey is XKIIMXKOMFCIEX-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H33NO/c1-19-10-12-22(13-11-19)24(15-17-26-23(3,4)18-24)14-16-25-20(2)21-8-6-5-7-9-21/h5-13,20,25H,14-18H2,1-4H3.
What are the key properties of N-[2-[2,2-dimethyl-4-(4-methylphenyl)oxan-4-yl]ethyl]-1-phenylethanamine?
N-[2-[2,2-dimethyl-4-(4-methylphenyl)oxan-4-yl]ethyl]-1-phenylethanamine has a molecular weight of 351.53 g/mol, XLogP of 5.56, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[2,2-dimethyl-4-(4-methylphenyl)oxan-4-yl]ethyl]-1-phenylethanamine is sourced from PubChem (CID 2901470), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).