(1S,2R)-3-(4-fluorophenyl)-N-[(2-methoxyphenyl)methyl]-2-nitro-1-phenylpropan-1-amine

C23H23FN2O3 — CID 59051313

IUPAC(1S,2R)-3-(4-fluorophenyl)-N-[(2-methoxyphenyl)methyl]-2-nitro-1-phenylpropan-1-amine
SMILESCOc1ccccc1CN[C@@H](c1ccccc1)[C@@H](Cc1ccc(F)cc1)[N+](=O)[O-]
InChIInChI=1S/C23H23FN2O3/c1-29-22-10-6-5-9-19(22)16-25-23(18-7-3-2-4-8-18)21(26(27)28)15-17-11-13-20(24)14-12-17/h2-14,21,23,25H,15-16H2,1H3/t21-,23+/m1/s1
InChIKeyLGWRVBZDNDLHKH-GGAORHGYSA-N
MW394.45 g/mol
LogP4.55
Rot. Bonds9

About (1S,2R)-3-(4-fluorophenyl)-N-[(2-methoxyphenyl)methyl]-2-nitro-1-phenylpropan-1-amine

(1S,2R)-3-(4-fluorophenyl)-N-[(2-methoxyphenyl)methyl]-2-nitro-1-phenylpropan-1-amine (PubChem CID 59051313) has the molecular formula C23H23FN2O3 and a molecular weight of 394.45 g/mol. Its IUPAC name is (1S,2R)-3-(4-fluorophenyl)-N-[(2-methoxyphenyl)methyl]-2-nitro-1-phenylpropan-1-amine.

Molecular Properties

Compound Name(1S,2R)-3-(4-fluorophenyl)-N-[(2-methoxyphenyl)methyl]-2-nitro-1-phenylpropan-1-amine
PubChem CID59051313
Molecular FormulaC23H23FN2O3
Molecular Weight394.45 g/mol
Exact Mass394.17
IUPAC Name(1S,2R)-3-(4-fluorophenyl)-N-[(2-methoxyphenyl)methyl]-2-nitro-1-phenylpropan-1-amine
SMILESCOc1ccccc1CN[C@@H](c1ccccc1)[C@@H](Cc1ccc(F)cc1)[N+](=O)[O-]
InChIInChI=1S/C23H23FN2O3/c1-29-22-10-6-5-9-19(22)16-25-23(18-7-3-2-4-8-18)21(26(27)28)15-17-11-13-20(24)14-12-17/h2-14,21,23,25H,15-16H2,1H3/t21-,23+/m1/s1
InChIKeyLGWRVBZDNDLHKH-GGAORHGYSA-N
XLogP4.55
TPSA64.40 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.45
LogP ≤ 54.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

N-[(2-methoxyphenyl)methyl]-1-(3-nitrophenyl)ethanamine
CID 43180569
2,2,2-trifluoro-N-[(2-methoxyphenyl)methyl]-1-phenylethanamine
CID 61227088
(1S,2R)-2-nitro-1,3-diphenyl-N-prop-2-enylpropan-1-amine
CID 59053233
1-(4-fluorophenyl)-N-[(2-methoxyphenyl)methyl]methanamine;hydrochloride
CID 17292771
2-(4-fluorophenyl)-N-[(2-methoxyphenyl)methyl]acetamide
CID 808183
(1R,2S)-2-[(2-methoxyphenyl)methylamino]-1-phenylpropan-1-ol
CID 54310024
N-[(4-fluorophenyl)methyl]-N'-[(2-methoxyphenyl)methyl]oxamide
CID 44996870
1-chloro-N-[(2-methoxyphenyl)methyl]-3-phenylpropan-2-amine
CID 65025474
N-[(2-methoxyphenyl)methyl]propan-2-amine
CID 11458027
(2R)-3-(4-fluorophenyl)-2-(2-methoxyphenyl)propanoic acid
CID 42051191
1-[2-(chloromethyl)-3-(4-fluorophenyl)propyl]-2-methoxybenzene
CID 66033709
N-[(4-fluorophenyl)methyl]-N-[1-[(2-methoxyphenyl)methylamino]-1-oxo-3-phenylpropan-2-yl]-2-methylpropanamide
CID 133215138

Frequently Asked Questions

What is the IUPAC name of (1S,2R)-3-(4-fluorophenyl)-N-[(2-methoxyphenyl)methyl]-2-nitro-1-phenylpropan-1-amine?
The IUPAC name of (1S,2R)-3-(4-fluorophenyl)-N-[(2-methoxyphenyl)methyl]-2-nitro-1-phenylpropan-1-amine (CID 59051313) is (1S,2R)-3-(4-fluorophenyl)-N-[(2-methoxyphenyl)methyl]-2-nitro-1-phenylpropan-1-amine.
What is the SMILES notation for (1S,2R)-3-(4-fluorophenyl)-N-[(2-methoxyphenyl)methyl]-2-nitro-1-phenylpropan-1-amine?
The canonical SMILES for (1S,2R)-3-(4-fluorophenyl)-N-[(2-methoxyphenyl)methyl]-2-nitro-1-phenylpropan-1-amine is COc1ccccc1CN[C@@H](c1ccccc1)[C@@H](Cc1ccc(F)cc1)[N+](=O)[O-].
What is the InChIKey of (1S,2R)-3-(4-fluorophenyl)-N-[(2-methoxyphenyl)methyl]-2-nitro-1-phenylpropan-1-amine?
The InChIKey is LGWRVBZDNDLHKH-GGAORHGYSA-N. The full InChI is InChI=1S/C23H23FN2O3/c1-29-22-10-6-5-9-19(22)16-25-23(18-7-3-2-4-8-18)21(26(27)28)15-17-11-13-20(24)14-12-17/h2-14,21,23,25H,15-16H2,1H3/t21-,23+/m1/s1.
What are the key properties of (1S,2R)-3-(4-fluorophenyl)-N-[(2-methoxyphenyl)methyl]-2-nitro-1-phenylpropan-1-amine?
(1S,2R)-3-(4-fluorophenyl)-N-[(2-methoxyphenyl)methyl]-2-nitro-1-phenylpropan-1-amine has a molecular weight of 394.45 g/mol, XLogP of 4.55, 9 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,2R)-3-(4-fluorophenyl)-N-[(2-methoxyphenyl)methyl]-2-nitro-1-phenylpropan-1-amine is sourced from PubChem (CID 59051313), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).