(3S)-N-benzyl-3-[(4R)-2,2-dimethyloxan-4-yl]-3-(4-methoxyphenyl)propan-1-amine

C24H33NO2 — CID 7078963

IUPAC(3S)-N-benzyl-3-[(4R)-2,2-dimethyloxan-4-yl]-3-(4-methoxyphenyl)propan-1-amine
SMILESCOc1ccc([C@@H](CCNCc2ccccc2)[C@@H]2CCOC(C)(C)C2)cc1
InChIInChI=1S/C24H33NO2/c1-24(2)17-21(14-16-27-24)23(20-9-11-22(26-3)12-10-20)13-15-25-18-19-7-5-4-6-8-19/h4-12,21,23,25H,13-18H2,1-3H3/t21-,23-/m1/s1
InChIKeyYWTIARYUAOPLGM-FYYLOGMGSA-N
MW367.53 g/mol
LogP5.16
Rot. Bonds8

About (3S)-N-benzyl-3-[(4R)-2,2-dimethyloxan-4-yl]-3-(4-methoxyphenyl)propan-1-amine

(3S)-N-benzyl-3-[(4R)-2,2-dimethyloxan-4-yl]-3-(4-methoxyphenyl)propan-1-amine (PubChem CID 7078963) has the molecular formula C24H33NO2 and a molecular weight of 367.53 g/mol. Its IUPAC name is (3S)-N-benzyl-3-[(4R)-2,2-dimethyloxan-4-yl]-3-(4-methoxyphenyl)propan-1-amine.

Molecular Properties

Compound Name(3S)-N-benzyl-3-[(4R)-2,2-dimethyloxan-4-yl]-3-(4-methoxyphenyl)propan-1-amine
PubChem CID7078963
Molecular FormulaC24H33NO2
Molecular Weight367.53 g/mol
Exact Mass367.25
IUPAC Name(3S)-N-benzyl-3-[(4R)-2,2-dimethyloxan-4-yl]-3-(4-methoxyphenyl)propan-1-amine
SMILESCOc1ccc([C@@H](CCNCc2ccccc2)[C@@H]2CCOC(C)(C)C2)cc1
InChIInChI=1S/C24H33NO2/c1-24(2)17-21(14-16-27-24)23(20-9-11-22(26-3)12-10-20)13-15-25-18-19-7-5-4-6-8-19/h4-12,21,23,25H,13-18H2,1-3H3/t21-,23-/m1/s1
InChIKeyYWTIARYUAOPLGM-FYYLOGMGSA-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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Related Compounds

(3R)-N-benzyl-3-[(4S)-2,2-dimethyloxan-4-yl]-3-(4-methoxyphenyl)propan-1-amine
CID 7078961
(3R)-3-[(4S)-2,2-dimethyloxan-4-yl]-N-[(4-methoxyphenyl)methyl]-3-phenylpropan-1-amine
CID 7077029
(3R)-3-[(4S)-2,2-dimethyloxan-4-yl]-3-(4-methoxyphenyl)-N-[(4-methoxyphenyl)methyl]propan-1-amine
CID 7076924
4-[[[(3R)-3-[(4R)-2,2-dimethyloxan-4-yl]-3-(4-methoxyphenyl)propyl]amino]methyl]-N,N-dimethylaniline
CID 7069303
4-[[[(3R)-3-[(4S)-2,2-dimethyloxan-4-yl]-3-phenylpropyl]amino]methyl]-N,N-dimethylaniline
CID 7110204
[(3S)-3-[(4R)-2,2-dimethyloxan-4-yl]-3-phenylpropyl]-[(4-methoxyphenyl)methyl]azanium
CID 7077030
3-(2,2-dimethyloxan-4-yl)-3-(4-methoxyphenyl)propan-1-amine;hydrochloride
CID 52993436
4-[[[(3S)-3-[(4R)-2,2-dimethyloxan-4-yl]-3-(4-methylphenyl)propyl]amino]methyl]-N,N-dimethylaniline
CID 2172874
[(3S)-3-[(4S)-2,2-dimethyloxan-4-yl]-3-(4-methoxyphenyl)propyl]-[(4-methoxyphenyl)methyl]azanium
CID 7076927
(3R)-3-[(4R)-2,2-dimethyloxan-4-yl]-N-ethyl-N-[(4-methoxyphenyl)methyl]-3-phenylpropan-1-amine
CID 7076934
4-[[[(3S)-3-[(4S)-2,2-dimethyloxan-4-yl]-3-(2-methoxyphenyl)propyl]amino]methyl]-N,N-dimethylaniline
CID 7069325
N-[(3R)-3-[(4S)-2,2-dimethyloxan-4-yl]-3-phenylpropyl]-N',N'-dimethylethane-1,2-diamine
CID 7640934

Frequently Asked Questions

What is the IUPAC name of (3S)-N-benzyl-3-[(4R)-2,2-dimethyloxan-4-yl]-3-(4-methoxyphenyl)propan-1-amine?
The IUPAC name of (3S)-N-benzyl-3-[(4R)-2,2-dimethyloxan-4-yl]-3-(4-methoxyphenyl)propan-1-amine (CID 7078963) is (3S)-N-benzyl-3-[(4R)-2,2-dimethyloxan-4-yl]-3-(4-methoxyphenyl)propan-1-amine.
What is the SMILES notation for (3S)-N-benzyl-3-[(4R)-2,2-dimethyloxan-4-yl]-3-(4-methoxyphenyl)propan-1-amine?
The canonical SMILES for (3S)-N-benzyl-3-[(4R)-2,2-dimethyloxan-4-yl]-3-(4-methoxyphenyl)propan-1-amine is COc1ccc([C@@H](CCNCc2ccccc2)[C@@H]2CCOC(C)(C)C2)cc1.
What is the InChIKey of (3S)-N-benzyl-3-[(4R)-2,2-dimethyloxan-4-yl]-3-(4-methoxyphenyl)propan-1-amine?
The InChIKey is YWTIARYUAOPLGM-FYYLOGMGSA-N. The full InChI is InChI=1S/C24H33NO2/c1-24(2)17-21(14-16-27-24)23(20-9-11-22(26-3)12-10-20)13-15-25-18-19-7-5-4-6-8-19/h4-12,21,23,25H,13-18H2,1-3H3/t21-,23-/m1/s1.
What are the key properties of (3S)-N-benzyl-3-[(4R)-2,2-dimethyloxan-4-yl]-3-(4-methoxyphenyl)propan-1-amine?
(3S)-N-benzyl-3-[(4R)-2,2-dimethyloxan-4-yl]-3-(4-methoxyphenyl)propan-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 (3S)-N-benzyl-3-[(4R)-2,2-dimethyloxan-4-yl]-3-(4-methoxyphenyl)propan-1-amine is sourced from PubChem (CID 7078963), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).