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

C24H33NO — CID 1341544

IUPAC(1S)-N-[2-[(4S)-2,2-dimethyl-4-(4-methylphenyl)oxan-4-yl]ethyl]-1-phenylethanamine
SMILESCc1ccc([C@@]2(CCN[C@@H](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/t20-,24-/m0/s1
InChIKeyXKIIMXKOMFCIEX-RDPSFJRHSA-N
MW351.53 g/mol
LogP5.56
Rot. Bonds6

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

(1S)-N-[2-[(4S)-2,2-dimethyl-4-(4-methylphenyl)oxan-4-yl]ethyl]-1-phenylethanamine (PubChem CID 1341544) has the molecular formula C24H33NO and a molecular weight of 351.53 g/mol. Its IUPAC name is (1S)-N-[2-[(4S)-2,2-dimethyl-4-(4-methylphenyl)oxan-4-yl]ethyl]-1-phenylethanamine.

Molecular Properties

Compound Name(1S)-N-[2-[(4S)-2,2-dimethyl-4-(4-methylphenyl)oxan-4-yl]ethyl]-1-phenylethanamine
PubChem CID1341544
Molecular FormulaC24H33NO
Molecular Weight351.53 g/mol
Exact Mass351.26
IUPAC Name(1S)-N-[2-[(4S)-2,2-dimethyl-4-(4-methylphenyl)oxan-4-yl]ethyl]-1-phenylethanamine
SMILESCc1ccc([C@@]2(CCN[C@@H](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/t20-,24-/m0/s1
InChIKeyXKIIMXKOMFCIEX-RDPSFJRHSA-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 (1S)-N-[2-[(4S)-2,2-dimethyl-4-(4-methylphenyl)oxan-4-yl]ethyl]-1-phenylethanamine?
The IUPAC name of (1S)-N-[2-[(4S)-2,2-dimethyl-4-(4-methylphenyl)oxan-4-yl]ethyl]-1-phenylethanamine (CID 1341544) is (1S)-N-[2-[(4S)-2,2-dimethyl-4-(4-methylphenyl)oxan-4-yl]ethyl]-1-phenylethanamine.
What is the SMILES notation for (1S)-N-[2-[(4S)-2,2-dimethyl-4-(4-methylphenyl)oxan-4-yl]ethyl]-1-phenylethanamine?
The canonical SMILES for (1S)-N-[2-[(4S)-2,2-dimethyl-4-(4-methylphenyl)oxan-4-yl]ethyl]-1-phenylethanamine is Cc1ccc([C@@]2(CCN[C@@H](C)c3ccccc3)CCOC(C)(C)C2)cc1.
What is the InChIKey of (1S)-N-[2-[(4S)-2,2-dimethyl-4-(4-methylphenyl)oxan-4-yl]ethyl]-1-phenylethanamine?
The InChIKey is XKIIMXKOMFCIEX-RDPSFJRHSA-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/t20-,24-/m0/s1.
What are the key properties of (1S)-N-[2-[(4S)-2,2-dimethyl-4-(4-methylphenyl)oxan-4-yl]ethyl]-1-phenylethanamine?
(1S)-N-[2-[(4S)-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 (1S)-N-[2-[(4S)-2,2-dimethyl-4-(4-methylphenyl)oxan-4-yl]ethyl]-1-phenylethanamine is sourced from PubChem (CID 1341544), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).