N-[(1R,2S)-3-(2-bromo-4-methoxy-3-phenylmethoxyphenyl)-2-nitro-1-phenylpropyl]-4-methoxyaniline

C30H29BrN2O5 — CID 71489322

IUPACN-[(1R,2S)-3-(2-bromo-4-methoxy-3-phenylmethoxyphenyl)-2-nitro-1-phenylpropyl]-4-methoxyaniline
SMILESCOc1ccc(N[C@H](c2ccccc2)[C@H](Cc2ccc(OC)c(OCc3ccccc3)c2Br)[N+](=O)[O-])cc1
InChIInChI=1S/C30H29BrN2O5/c1-36-25-16-14-24(15-17-25)32-29(22-11-7-4-8-12-22)26(33(34)35)19-23-13-18-27(37-2)30(28(23)31)38-20-21-9-5-3-6-10-21/h3-18,26,29,32H,19-20H2,1-2H3/t26-,29+/m0/s1
InChIKeyXTONKSAUGBNMGO-LITSAYRRSA-N
MW577.48 g/mol
LogP7.09
Rot. Bonds12

About N-[(1R,2S)-3-(2-bromo-4-methoxy-3-phenylmethoxyphenyl)-2-nitro-1-phenylpropyl]-4-methoxyaniline

N-[(1R,2S)-3-(2-bromo-4-methoxy-3-phenylmethoxyphenyl)-2-nitro-1-phenylpropyl]-4-methoxyaniline (PubChem CID 71489322) has the molecular formula C30H29BrN2O5 and a molecular weight of 577.48 g/mol. Its IUPAC name is N-[(1R,2S)-3-(2-bromo-4-methoxy-3-phenylmethoxyphenyl)-2-nitro-1-phenylpropyl]-4-methoxyaniline.

Molecular Properties

Compound NameN-[(1R,2S)-3-(2-bromo-4-methoxy-3-phenylmethoxyphenyl)-2-nitro-1-phenylpropyl]-4-methoxyaniline
PubChem CID71489322
Molecular FormulaC30H29BrN2O5
Molecular Weight577.48 g/mol
Exact Mass576.13
IUPAC NameN-[(1R,2S)-3-(2-bromo-4-methoxy-3-phenylmethoxyphenyl)-2-nitro-1-phenylpropyl]-4-methoxyaniline
SMILESCOc1ccc(N[C@H](c2ccccc2)[C@H](Cc2ccc(OC)c(OCc3ccccc3)c2Br)[N+](=O)[O-])cc1
InChIInChI=1S/C30H29BrN2O5/c1-36-25-16-14-24(15-17-25)32-29(22-11-7-4-8-12-22)26(33(34)35)19-23-13-18-27(37-2)30(28(23)31)38-20-21-9-5-3-6-10-21/h3-18,26,29,32H,19-20H2,1-2H3/t26-,29+/m0/s1
InChIKeyXTONKSAUGBNMGO-LITSAYRRSA-N
XLogP7.09
TPSA82.86 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds12
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500577.48
LogP ≤ 57.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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-chloro-3-pyridinyl)-2-nitro-1-phenylpropyl]-4-methoxyaniline
CID 71489323
N-[(1R,2S)-3-(2-bromophenyl)-1-(2-methoxyphenyl)-2-nitropropyl]-4-methoxyaniline
CID 71489112
4-methoxy-N-[(1R,2R,3R)-2-nitro-1,3-diphenylpentyl]aniline
CID 53231711
1-[(2-bromo-4-methoxy-3-phenylmethoxyphenyl)methyl]pyrrolidine
CID 176513537
benzyl 2-(4-methoxyanilino)-3-(3-nitrophenyl)propanoate;hydrochloride
CID 174370721
methyl N-[(2-bromo-3,5-dimethoxy-4-phenylmethoxyphenyl)methyl]-N-[(4-methoxyphenyl)methyl]carbamate
CID 11103417
N-[(6-bromo-3-methoxy-2-phenylmethoxyphenyl)methyl]-1-phenylethanamine
CID 66535464
(1S,2R)-3-(4-fluorophenyl)-N-[(2-methoxyphenyl)methyl]-2-nitro-1-phenylpropan-1-amine
CID 59051313
(1S,2R)-1-N-(4-methoxyphenyl)-1-phenylbutane-1,2-diamine
CID 101421459
4-[2-[(2-bromo-4-methoxy-3-phenylmethoxyphenyl)methyl-methylamino]ethyl]phenol
CID 102275792
(1R,2R)-2-(4-methoxyanilino)-1,2-diphenylethanol
CID 102584488
N-[(3-methoxy-2-phenylmethoxyphenyl)methyl]-1,1-diphenylmethanamine
CID 19644572

Frequently Asked Questions

What is the IUPAC name of N-[(1R,2S)-3-(2-bromo-4-methoxy-3-phenylmethoxyphenyl)-2-nitro-1-phenylpropyl]-4-methoxyaniline?
The IUPAC name of N-[(1R,2S)-3-(2-bromo-4-methoxy-3-phenylmethoxyphenyl)-2-nitro-1-phenylpropyl]-4-methoxyaniline (CID 71489322) is N-[(1R,2S)-3-(2-bromo-4-methoxy-3-phenylmethoxyphenyl)-2-nitro-1-phenylpropyl]-4-methoxyaniline.
What is the SMILES notation for N-[(1R,2S)-3-(2-bromo-4-methoxy-3-phenylmethoxyphenyl)-2-nitro-1-phenylpropyl]-4-methoxyaniline?
The canonical SMILES for N-[(1R,2S)-3-(2-bromo-4-methoxy-3-phenylmethoxyphenyl)-2-nitro-1-phenylpropyl]-4-methoxyaniline is COc1ccc(N[C@H](c2ccccc2)[C@H](Cc2ccc(OC)c(OCc3ccccc3)c2Br)[N+](=O)[O-])cc1.
What is the InChIKey of N-[(1R,2S)-3-(2-bromo-4-methoxy-3-phenylmethoxyphenyl)-2-nitro-1-phenylpropyl]-4-methoxyaniline?
The InChIKey is XTONKSAUGBNMGO-LITSAYRRSA-N. The full InChI is InChI=1S/C30H29BrN2O5/c1-36-25-16-14-24(15-17-25)32-29(22-11-7-4-8-12-22)26(33(34)35)19-23-13-18-27(37-2)30(28(23)31)38-20-21-9-5-3-6-10-21/h3-18,26,29,32H,19-20H2,1-2H3/t26-,29+/m0/s1.
What are the key properties of N-[(1R,2S)-3-(2-bromo-4-methoxy-3-phenylmethoxyphenyl)-2-nitro-1-phenylpropyl]-4-methoxyaniline?
N-[(1R,2S)-3-(2-bromo-4-methoxy-3-phenylmethoxyphenyl)-2-nitro-1-phenylpropyl]-4-methoxyaniline has a molecular weight of 577.48 g/mol, XLogP of 7.09, 12 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1R,2S)-3-(2-bromo-4-methoxy-3-phenylmethoxyphenyl)-2-nitro-1-phenylpropyl]-4-methoxyaniline is sourced from PubChem (CID 71489322), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).