[(3S)-3-[(4R)-2,2-dimethyloxan-4-yl]-3-phenylpropyl]-[(4-methoxyphenyl)methyl]azanium

C24H34NO2+ — CID 7077030

IUPAC[(3S)-3-[(4R)-2,2-dimethyloxan-4-yl]-3-phenylpropyl]-[(4-methoxyphenyl)methyl]azanium
SMILESCOc1ccc(C[NH2+]CC[C@H](c2ccccc2)[C@@H]2CCOC(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/p+1/t21-,23-/m1/s1
InChIKeyHBNBFAARFWTUME-FYYLOGMGSA-O
MW368.54 g/mol
LogP4.14
Rot. Bonds8

About [(3S)-3-[(4R)-2,2-dimethyloxan-4-yl]-3-phenylpropyl]-[(4-methoxyphenyl)methyl]azanium

[(3S)-3-[(4R)-2,2-dimethyloxan-4-yl]-3-phenylpropyl]-[(4-methoxyphenyl)methyl]azanium (PubChem CID 7077030) has the molecular formula C24H34NO2+ and a molecular weight of 368.54 g/mol. Its IUPAC name is [(3S)-3-[(4R)-2,2-dimethyloxan-4-yl]-3-phenylpropyl]-[(4-methoxyphenyl)methyl]azanium.

Molecular Properties

Compound Name[(3S)-3-[(4R)-2,2-dimethyloxan-4-yl]-3-phenylpropyl]-[(4-methoxyphenyl)methyl]azanium
PubChem CID7077030
Molecular FormulaC24H34NO2+
Molecular Weight368.54 g/mol
Exact Mass368.26
IUPAC Name[(3S)-3-[(4R)-2,2-dimethyloxan-4-yl]-3-phenylpropyl]-[(4-methoxyphenyl)methyl]azanium
SMILESCOc1ccc(C[NH2+]CC[C@H](c2ccccc2)[C@@H]2CCOC(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/p+1/t21-,23-/m1/s1
InChIKeyHBNBFAARFWTUME-FYYLOGMGSA-O
XLogP4.14
TPSA35.07 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.54
LogP ≤ 54.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

[(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]-3-(2-methoxyphenyl)propyl]-[(4-methoxyphenyl)methyl]azanium
CID 7077135
(3R)-3-[(4S)-2,2-dimethyloxan-4-yl]-N-[(4-methoxyphenyl)methyl]-3-phenylpropan-1-amine
CID 7077029
(3R)-3-[(4R)-2,2-dimethyloxan-4-yl]-N-ethyl-N-[(4-methoxyphenyl)methyl]-3-phenylpropan-1-amine
CID 7076934
6-(2,2-dimethyloxan-4-yl)-3-[(4-methoxyphenyl)methyl]-6-phenylhexan-1-amine
CID 67812474
(3R)-N-benzyl-3-[(4S)-2,2-dimethyloxan-4-yl]-3-(4-methoxyphenyl)propan-1-amine
CID 7078961
(3S)-N-benzyl-3-[(4R)-2,2-dimethyloxan-4-yl]-3-(4-methoxyphenyl)propan-1-amine
CID 7078963
(3,4-dimethoxyphenyl)methyl-[(3S)-3-[(4S)-2,2-dimethyloxan-4-yl]-3-(4-methylphenyl)propyl]azanium
CID 2172948
N-[(3R)-3-[(4R)-2,2-dimethyloxan-4-yl]-3-phenylpropyl]-1-(4-methoxyphenyl)methanimine
CID 7364115
[(3R)-3-[(4S)-2,2-dimethyloxan-4-yl]-4-methylpentyl]-[(4-propan-2-yloxyphenyl)methyl]azanium
CID 2028697
3-(2,2-dimethyloxan-4-yl)-3-(4-methoxyphenyl)propan-1-amine;hydrochloride
CID 52993436
(3R)-3-[(4S)-2,2-dimethyloxan-4-yl]-3-(4-methoxyphenyl)-N-[(4-methoxyphenyl)methyl]propan-1-amine
CID 7076924

Frequently Asked Questions

What is the IUPAC name of [(3S)-3-[(4R)-2,2-dimethyloxan-4-yl]-3-phenylpropyl]-[(4-methoxyphenyl)methyl]azanium?
The IUPAC name of [(3S)-3-[(4R)-2,2-dimethyloxan-4-yl]-3-phenylpropyl]-[(4-methoxyphenyl)methyl]azanium (CID 7077030) is [(3S)-3-[(4R)-2,2-dimethyloxan-4-yl]-3-phenylpropyl]-[(4-methoxyphenyl)methyl]azanium.
What is the SMILES notation for [(3S)-3-[(4R)-2,2-dimethyloxan-4-yl]-3-phenylpropyl]-[(4-methoxyphenyl)methyl]azanium?
The canonical SMILES for [(3S)-3-[(4R)-2,2-dimethyloxan-4-yl]-3-phenylpropyl]-[(4-methoxyphenyl)methyl]azanium is COc1ccc(C[NH2+]CC[C@H](c2ccccc2)[C@@H]2CCOC(C)(C)C2)cc1.
What is the InChIKey of [(3S)-3-[(4R)-2,2-dimethyloxan-4-yl]-3-phenylpropyl]-[(4-methoxyphenyl)methyl]azanium?
The InChIKey is HBNBFAARFWTUME-FYYLOGMGSA-O. 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/p+1/t21-,23-/m1/s1.
What are the key properties of [(3S)-3-[(4R)-2,2-dimethyloxan-4-yl]-3-phenylpropyl]-[(4-methoxyphenyl)methyl]azanium?
[(3S)-3-[(4R)-2,2-dimethyloxan-4-yl]-3-phenylpropyl]-[(4-methoxyphenyl)methyl]azanium has a molecular weight of 368.54 g/mol, XLogP of 4.14, 8 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [(3S)-3-[(4R)-2,2-dimethyloxan-4-yl]-3-phenylpropyl]-[(4-methoxyphenyl)methyl]azanium is sourced from PubChem (CID 7077030), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).