2,4-dimethoxy-N-[(1R)-2-nitro-1-phenylethyl]aniline

C16H18N2O4 — CID 94714144

IUPAC2,4-dimethoxy-N-[(1R)-2-nitro-1-phenylethyl]aniline
SMILESCOc1ccc(N[C@@H](C[N+](=O)[O-])c2ccccc2)c(OC)c1
InChIInChI=1S/C16H18N2O4/c1-21-13-8-9-14(16(10-13)22-2)17-15(11-18(19)20)12-6-4-3-5-7-12/h3-10,15,17H,11H2,1-2H3/t15-/m0/s1
InChIKeyNJGQRYFDYCGPJV-HNNXBMFYSA-N
MW302.33 g/mol
LogP3.13
Rot. Bonds7

About 2,4-dimethoxy-N-[(1R)-2-nitro-1-phenylethyl]aniline

2,4-dimethoxy-N-[(1R)-2-nitro-1-phenylethyl]aniline (PubChem CID 94714144) has the molecular formula C16H18N2O4 and a molecular weight of 302.33 g/mol. Its IUPAC name is 2,4-dimethoxy-N-[(1R)-2-nitro-1-phenylethyl]aniline.

Molecular Properties

Compound Name2,4-dimethoxy-N-[(1R)-2-nitro-1-phenylethyl]aniline
PubChem CID94714144
Molecular FormulaC16H18N2O4
Molecular Weight302.33 g/mol
Exact Mass302.13
IUPAC Name2,4-dimethoxy-N-[(1R)-2-nitro-1-phenylethyl]aniline
SMILESCOc1ccc(N[C@@H](C[N+](=O)[O-])c2ccccc2)c(OC)c1
InChIInChI=1S/C16H18N2O4/c1-21-13-8-9-14(16(10-13)22-2)17-15(11-18(19)20)12-6-4-3-5-7-12/h3-10,15,17H,11H2,1-2H3/t15-/m0/s1
InChIKeyNJGQRYFDYCGPJV-HNNXBMFYSA-N
XLogP3.13
TPSA73.63 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.33
LogP ≤ 53.13
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

2,4-dimethoxy-N-[(1S)-1-naphthalen-1-yl-2-nitroethyl]aniline
CID 101471559
ethyl 3-(2,4-dimethoxyanilino)-3-phenylpropanoate
CID 101207114
4-methoxy-N-[(1R)-1-(3-methoxyphenyl)-2-nitroethyl]aniline
CID 94714158
2,4-dimethoxy-N-(1-phenylethyl)aniline
CID 11586940
2,5-dimethoxy-N-(1-phenylbutyl)aniline
CID 43099657
2,4-dimethoxy-N-(1-phenylbutan-2-yl)aniline
CID 79008614
4-N-benzhydryl-6-N-(2,4-dimethoxyphenyl)-5-nitropyrimidine-4,6-diamine
CID 23494974
N-[(1R)-1-(4-bromophenyl)-2-nitroethyl]-4-methoxyaniline
CID 102291890
N-[(1R)-1-(4-fluorophenyl)-2-nitroethyl]-4-methoxyaniline
CID 94706777
1,2-dimethoxy-4-[(1S)-1-(3-methoxyphenyl)-2-nitroethyl]benzene
CID 57381128
(2R)-N-(2,4-dimethoxyphenyl)-2-phenylpropanamide
CID 97038174
(3S)-N-(2,4-dimethoxyphenyl)-3-(4-methoxyphenyl)-3-phenylpropanamide
CID 1309526

Frequently Asked Questions

What is the IUPAC name of 2,4-dimethoxy-N-[(1R)-2-nitro-1-phenylethyl]aniline?
The IUPAC name of 2,4-dimethoxy-N-[(1R)-2-nitro-1-phenylethyl]aniline (CID 94714144) is 2,4-dimethoxy-N-[(1R)-2-nitro-1-phenylethyl]aniline.
What is the SMILES notation for 2,4-dimethoxy-N-[(1R)-2-nitro-1-phenylethyl]aniline?
The canonical SMILES for 2,4-dimethoxy-N-[(1R)-2-nitro-1-phenylethyl]aniline is COc1ccc(N[C@@H](C[N+](=O)[O-])c2ccccc2)c(OC)c1.
What is the InChIKey of 2,4-dimethoxy-N-[(1R)-2-nitro-1-phenylethyl]aniline?
The InChIKey is NJGQRYFDYCGPJV-HNNXBMFYSA-N. The full InChI is InChI=1S/C16H18N2O4/c1-21-13-8-9-14(16(10-13)22-2)17-15(11-18(19)20)12-6-4-3-5-7-12/h3-10,15,17H,11H2,1-2H3/t15-/m0/s1.
What are the key properties of 2,4-dimethoxy-N-[(1R)-2-nitro-1-phenylethyl]aniline?
2,4-dimethoxy-N-[(1R)-2-nitro-1-phenylethyl]aniline has a molecular weight of 302.33 g/mol, XLogP of 3.13, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2,4-dimethoxy-N-[(1R)-2-nitro-1-phenylethyl]aniline is sourced from PubChem (CID 94714144), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).