N-[(1R,2S)-3-(2-bromophenyl)-1-(2-methoxyphenyl)-2-nitropropyl]-4-methoxyaniline

C23H23BrN2O4 — CID 71489112

IUPACN-[(1R,2S)-3-(2-bromophenyl)-1-(2-methoxyphenyl)-2-nitropropyl]-4-methoxyaniline
SMILESCOc1ccc(N[C@H](c2ccccc2OC)[C@H](Cc2ccccc2Br)[N+](=O)[O-])cc1
InChIInChI=1S/C23H23BrN2O4/c1-29-18-13-11-17(12-14-18)25-23(19-8-4-6-10-22(19)30-2)21(26(27)28)15-16-7-3-5-9-20(16)24/h3-14,21,23,25H,15H2,1-2H3/t21-,23+/m0/s1
InChIKeyMPEZDMVNXHOUBO-JTHBVZDNSA-N
MW471.35 g/mol
LogP5.51
Rot. Bonds9

About N-[(1R,2S)-3-(2-bromophenyl)-1-(2-methoxyphenyl)-2-nitropropyl]-4-methoxyaniline

N-[(1R,2S)-3-(2-bromophenyl)-1-(2-methoxyphenyl)-2-nitropropyl]-4-methoxyaniline (PubChem CID 71489112) has the molecular formula C23H23BrN2O4 and a molecular weight of 471.35 g/mol. Its IUPAC name is N-[(1R,2S)-3-(2-bromophenyl)-1-(2-methoxyphenyl)-2-nitropropyl]-4-methoxyaniline.

Molecular Properties

Compound NameN-[(1R,2S)-3-(2-bromophenyl)-1-(2-methoxyphenyl)-2-nitropropyl]-4-methoxyaniline
PubChem CID71489112
Molecular FormulaC23H23BrN2O4
Molecular Weight471.35 g/mol
Exact Mass470.08
IUPAC NameN-[(1R,2S)-3-(2-bromophenyl)-1-(2-methoxyphenyl)-2-nitropropyl]-4-methoxyaniline
SMILESCOc1ccc(N[C@H](c2ccccc2OC)[C@H](Cc2ccccc2Br)[N+](=O)[O-])cc1
InChIInChI=1S/C23H23BrN2O4/c1-29-18-13-11-17(12-14-18)25-23(19-8-4-6-10-22(19)30-2)21(26(27)28)15-16-7-3-5-9-20(16)24/h3-14,21,23,25H,15H2,1-2H3/t21-,23+/m0/s1
InChIKeyMPEZDMVNXHOUBO-JTHBVZDNSA-N
XLogP5.51
TPSA73.63 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500471.35
LogP ≤ 55.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_C(246)', '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

N-[(1R,2S)-3-(2-bromo-4-methoxy-3-phenylmethoxyphenyl)-2-nitro-1-phenylpropyl]-4-methoxyaniline
CID 71489322
N-[(1R,2S)-3-(2-chloro-3-pyridinyl)-2-nitro-1-phenylpropyl]-4-methoxyaniline
CID 71489323
N-[(1R,2S)-3-(2-bromophenyl)-1-(4-methoxyanilino)-1-(4-methoxyphenyl)propan-2-yl]-2,2,2-trifluoroacetamide
CID 71489972
N-[(1R,2S)-3-(2-bromo-4,5-dimethoxyphenyl)-1-(2-methoxyphenyl)-2-nitropropyl]-2,2,2-trifluoro-N-(4-methoxyphenyl)acetamide
CID 71489646
2-(2-bromophenyl)-N-(4-methoxyphenyl)acetamide
CID 51057355
(1S,2R)-1,2-bis(2-methoxyphenyl)-N,N'-diphenylethane-1,2-diamine
CID 12543528
4-methoxy-N-[(1R,2R,3R)-2-nitro-1,3-diphenylpentyl]aniline
CID 53231711
1-bromo-2-[(2-methoxyphenyl)methyl]benzene
CID 165410095
1-(2-bromophenyl)-3-(2-methoxyphenyl)propan-2-amine
CID 61261607
N-[(1R,2S)-3-(2-bromo-5-fluorophenyl)-1-(4-methoxyanilino)-1-phenylpropan-2-yl]-2,2,2-trifluoroacetamide
CID 71489976
(1S,2R)-3-(4-fluorophenyl)-N-[(2-methoxyphenyl)methyl]-2-nitro-1-phenylpropan-1-amine
CID 59051313
1-bromo-2-[1-chloro-2-(2-methoxyphenyl)ethyl]benzene
CID 63543875

Frequently Asked Questions

What is the IUPAC name of N-[(1R,2S)-3-(2-bromophenyl)-1-(2-methoxyphenyl)-2-nitropropyl]-4-methoxyaniline?
The IUPAC name of N-[(1R,2S)-3-(2-bromophenyl)-1-(2-methoxyphenyl)-2-nitropropyl]-4-methoxyaniline (CID 71489112) is N-[(1R,2S)-3-(2-bromophenyl)-1-(2-methoxyphenyl)-2-nitropropyl]-4-methoxyaniline.
What is the SMILES notation for N-[(1R,2S)-3-(2-bromophenyl)-1-(2-methoxyphenyl)-2-nitropropyl]-4-methoxyaniline?
The canonical SMILES for N-[(1R,2S)-3-(2-bromophenyl)-1-(2-methoxyphenyl)-2-nitropropyl]-4-methoxyaniline is COc1ccc(N[C@H](c2ccccc2OC)[C@H](Cc2ccccc2Br)[N+](=O)[O-])cc1.
What is the InChIKey of N-[(1R,2S)-3-(2-bromophenyl)-1-(2-methoxyphenyl)-2-nitropropyl]-4-methoxyaniline?
The InChIKey is MPEZDMVNXHOUBO-JTHBVZDNSA-N. The full InChI is InChI=1S/C23H23BrN2O4/c1-29-18-13-11-17(12-14-18)25-23(19-8-4-6-10-22(19)30-2)21(26(27)28)15-16-7-3-5-9-20(16)24/h3-14,21,23,25H,15H2,1-2H3/t21-,23+/m0/s1.
What are the key properties of N-[(1R,2S)-3-(2-bromophenyl)-1-(2-methoxyphenyl)-2-nitropropyl]-4-methoxyaniline?
N-[(1R,2S)-3-(2-bromophenyl)-1-(2-methoxyphenyl)-2-nitropropyl]-4-methoxyaniline has a molecular weight of 471.35 g/mol, XLogP of 5.51, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1R,2S)-3-(2-bromophenyl)-1-(2-methoxyphenyl)-2-nitropropyl]-4-methoxyaniline is sourced from PubChem (CID 71489112), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).