N-[(1R)-1-(4-bromophenyl)-2-nitroethyl]-4-methoxyaniline

C15H15BrN2O3 — CID 102291890

IUPACN-[(1R)-1-(4-bromophenyl)-2-nitroethyl]-4-methoxyaniline
SMILESCOc1ccc(N[C@@H](C[N+](=O)[O-])c2ccc(Br)cc2)cc1
InChIInChI=1S/C15H15BrN2O3/c1-21-14-8-6-13(7-9-14)17-15(10-18(19)20)11-2-4-12(16)5-3-11/h2-9,15,17H,10H2,1H3/t15-/m0/s1
InChIKeyPWESXLQFFSSOST-HNNXBMFYSA-N
MW351.20 g/mol
LogP3.89
Rot. Bonds6

About N-[(1R)-1-(4-bromophenyl)-2-nitroethyl]-4-methoxyaniline

N-[(1R)-1-(4-bromophenyl)-2-nitroethyl]-4-methoxyaniline (PubChem CID 102291890) has the molecular formula C15H15BrN2O3 and a molecular weight of 351.20 g/mol. Its IUPAC name is N-[(1R)-1-(4-bromophenyl)-2-nitroethyl]-4-methoxyaniline.

Molecular Properties

Compound NameN-[(1R)-1-(4-bromophenyl)-2-nitroethyl]-4-methoxyaniline
PubChem CID102291890
Molecular FormulaC15H15BrN2O3
Molecular Weight351.20 g/mol
Exact Mass350.03
IUPAC NameN-[(1R)-1-(4-bromophenyl)-2-nitroethyl]-4-methoxyaniline
SMILESCOc1ccc(N[C@@H](C[N+](=O)[O-])c2ccc(Br)cc2)cc1
InChIInChI=1S/C15H15BrN2O3/c1-21-14-8-6-13(7-9-14)17-15(10-18(19)20)11-2-4-12(16)5-3-11/h2-9,15,17H,10H2,1H3/t15-/m0/s1
InChIKeyPWESXLQFFSSOST-HNNXBMFYSA-N
XLogP3.89
TPSA64.40 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.20
LogP ≤ 53.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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)-1-(4-fluorophenyl)-2-nitroethyl]-4-methoxyaniline
CID 94706777
4-methoxy-N-[(1R)-1-(3-methoxyphenyl)-2-nitroethyl]aniline
CID 94714158
1-(4-bromophenyl)-N-(4-methoxyphenyl)ethane-1,2-diamine
CID 65385796
(3R)-1-(4-bromophenyl)-3-(4-methoxyphenyl)-3-(4-nitroanilino)propan-1-one
CID 26748265
4-bromo-N-[1-(4-methoxyphenyl)but-3-enyl]aniline
CID 139240301
(3S)-3-(4-bromoanilino)-3-(4-bromophenyl)-1-(4-methoxyphenyl)propan-1-one
CID 100817110
(3S)-1-(4-bromophenyl)-3-(4-methoxyanilino)-3-(4-methoxyphenyl)propan-1-one
CID 94844105
1,3-bis(4-methoxyphenyl)-3-(4-nitroanilino)propan-1-ol
CID 132591721
3-(4-bromoanilino)-1-(4-ethylphenyl)-3-(4-methoxyphenyl)propan-1-one
CID 584014
methyl (3S)-3-(4-methoxyanilino)-3-(4-methoxyphenyl)propanoate
CID 102577757
2,4-dimethoxy-N-[(1R)-2-nitro-1-phenylethyl]aniline
CID 94714144
1-(4-methoxyphenyl)-3-(4-nitroanilino)-3-phenylpropan-1-ol
CID 132591699

Frequently Asked Questions

What is the IUPAC name of N-[(1R)-1-(4-bromophenyl)-2-nitroethyl]-4-methoxyaniline?
The IUPAC name of N-[(1R)-1-(4-bromophenyl)-2-nitroethyl]-4-methoxyaniline (CID 102291890) is N-[(1R)-1-(4-bromophenyl)-2-nitroethyl]-4-methoxyaniline.
What is the SMILES notation for N-[(1R)-1-(4-bromophenyl)-2-nitroethyl]-4-methoxyaniline?
The canonical SMILES for N-[(1R)-1-(4-bromophenyl)-2-nitroethyl]-4-methoxyaniline is COc1ccc(N[C@@H](C[N+](=O)[O-])c2ccc(Br)cc2)cc1.
What is the InChIKey of N-[(1R)-1-(4-bromophenyl)-2-nitroethyl]-4-methoxyaniline?
The InChIKey is PWESXLQFFSSOST-HNNXBMFYSA-N. The full InChI is InChI=1S/C15H15BrN2O3/c1-21-14-8-6-13(7-9-14)17-15(10-18(19)20)11-2-4-12(16)5-3-11/h2-9,15,17H,10H2,1H3/t15-/m0/s1.
What are the key properties of N-[(1R)-1-(4-bromophenyl)-2-nitroethyl]-4-methoxyaniline?
N-[(1R)-1-(4-bromophenyl)-2-nitroethyl]-4-methoxyaniline has a molecular weight of 351.20 g/mol, XLogP of 3.89, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1R)-1-(4-bromophenyl)-2-nitroethyl]-4-methoxyaniline is sourced from PubChem (CID 102291890), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).