(1S,2R)-2-nitro-1,3-diphenyl-N-prop-2-enylpropan-1-amine

C18H20N2O2 — CID 59053233

IUPAC(1S,2R)-2-nitro-1,3-diphenyl-N-prop-2-enylpropan-1-amine
SMILESC=CCN[C@@H](c1ccccc1)[C@@H](Cc1ccccc1)[N+](=O)[O-]
InChIInChI=1S/C18H20N2O2/c1-2-13-19-18(16-11-7-4-8-12-16)17(20(21)22)14-15-9-5-3-6-10-15/h2-12,17-19H,1,13-14H2/t17-,18+/m1/s1
InChIKeyIBYDGIHMDCEEQP-MSOLQXFVSA-N
MW296.37 g/mol
LogP3.39
Rot. Bonds8

About (1S,2R)-2-nitro-1,3-diphenyl-N-prop-2-enylpropan-1-amine

(1S,2R)-2-nitro-1,3-diphenyl-N-prop-2-enylpropan-1-amine (PubChem CID 59053233) has the molecular formula C18H20N2O2 and a molecular weight of 296.37 g/mol. Its IUPAC name is (1S,2R)-2-nitro-1,3-diphenyl-N-prop-2-enylpropan-1-amine.

Molecular Properties

Compound Name(1S,2R)-2-nitro-1,3-diphenyl-N-prop-2-enylpropan-1-amine
PubChem CID59053233
Molecular FormulaC18H20N2O2
Molecular Weight296.37 g/mol
Exact Mass296.15
IUPAC Name(1S,2R)-2-nitro-1,3-diphenyl-N-prop-2-enylpropan-1-amine
SMILESC=CCN[C@@H](c1ccccc1)[C@@H](Cc1ccccc1)[N+](=O)[O-]
InChIInChI=1S/C18H20N2O2/c1-2-13-19-18(16-11-7-4-8-12-16)17(20(21)22)14-15-9-5-3-6-10-15/h2-12,17-19H,1,13-14H2/t17-,18+/m1/s1
InChIKeyIBYDGIHMDCEEQP-MSOLQXFVSA-N
XLogP3.39
TPSA55.17 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.37
LogP ≤ 53.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(2S)-1-phenyl-N-prop-2-enylpropan-2-amine
CID 101179457
(1S,2R)-3-(4-fluorophenyl)-N-[(2-methoxyphenyl)methyl]-2-nitro-1-phenylpropan-1-amine
CID 59051313
(3S)-4-phenyl-3-(prop-2-enylamino)butanoic acid
CID 95959100
ethyl 3-phenyl-2-(prop-2-enylamino)propanoate
CID 55063338
(1S)-N-benzyl-1-(4-nitrophenyl)prop-2-en-1-amine
CID 102210440
methyl (3R,4S)-3-methyl-4-nitro-5-phenylpentanoate
CID 129363626
methyl 3-methyl-4-nitro-5-phenylpentanoate
CID 10800737
N-[furan-2-yl(phenyl)methyl]prop-2-en-1-amine
CID 43177085
2-nitro-4-phenylbutane-1,3-diol
CID 174640463
N-(2,2,2-trifluoro-1-phenylethyl)prop-2-en-1-amine
CID 62046108
N-(2-nitro-1-phenylpropyl)aniline
CID 6710790
tert-butyl (2S)-3-phenyl-2-(prop-2-enylamino)propanoate
CID 102580746

Frequently Asked Questions

What is the IUPAC name of (1S,2R)-2-nitro-1,3-diphenyl-N-prop-2-enylpropan-1-amine?
The IUPAC name of (1S,2R)-2-nitro-1,3-diphenyl-N-prop-2-enylpropan-1-amine (CID 59053233) is (1S,2R)-2-nitro-1,3-diphenyl-N-prop-2-enylpropan-1-amine.
What is the SMILES notation for (1S,2R)-2-nitro-1,3-diphenyl-N-prop-2-enylpropan-1-amine?
The canonical SMILES for (1S,2R)-2-nitro-1,3-diphenyl-N-prop-2-enylpropan-1-amine is C=CCN[C@@H](c1ccccc1)[C@@H](Cc1ccccc1)[N+](=O)[O-].
What is the InChIKey of (1S,2R)-2-nitro-1,3-diphenyl-N-prop-2-enylpropan-1-amine?
The InChIKey is IBYDGIHMDCEEQP-MSOLQXFVSA-N. The full InChI is InChI=1S/C18H20N2O2/c1-2-13-19-18(16-11-7-4-8-12-16)17(20(21)22)14-15-9-5-3-6-10-15/h2-12,17-19H,1,13-14H2/t17-,18+/m1/s1.
What are the key properties of (1S,2R)-2-nitro-1,3-diphenyl-N-prop-2-enylpropan-1-amine?
(1S,2R)-2-nitro-1,3-diphenyl-N-prop-2-enylpropan-1-amine has a molecular weight of 296.37 g/mol, XLogP of 3.39, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,2R)-2-nitro-1,3-diphenyl-N-prop-2-enylpropan-1-amine is sourced from PubChem (CID 59053233), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).