2,4-dimethoxy-N-[(1S)-1-naphthalen-1-yl-2-nitroethyl]aniline

C20H20N2O4 — CID 101471559

IUPAC2,4-dimethoxy-N-[(1S)-1-naphthalen-1-yl-2-nitroethyl]aniline
SMILESCOc1ccc(N[C@H](C[N+](=O)[O-])c2cccc3ccccc23)c(OC)c1
InChIInChI=1S/C20H20N2O4/c1-25-15-10-11-18(20(12-15)26-2)21-19(13-22(23)24)17-9-5-7-14-6-3-4-8-16(14)17/h3-12,19,21H,13H2,1-2H3/t19-/m1/s1
InChIKeyVDCFURFWACPTTN-LJQANCHMSA-N
MW352.39 g/mol
LogP4.29
Rot. Bonds7

About 2,4-dimethoxy-N-[(1S)-1-naphthalen-1-yl-2-nitroethyl]aniline

2,4-dimethoxy-N-[(1S)-1-naphthalen-1-yl-2-nitroethyl]aniline (PubChem CID 101471559) has the molecular formula C20H20N2O4 and a molecular weight of 352.39 g/mol. Its IUPAC name is 2,4-dimethoxy-N-[(1S)-1-naphthalen-1-yl-2-nitroethyl]aniline.

Molecular Properties

Compound Name2,4-dimethoxy-N-[(1S)-1-naphthalen-1-yl-2-nitroethyl]aniline
PubChem CID101471559
Molecular FormulaC20H20N2O4
Molecular Weight352.39 g/mol
Exact Mass352.14
IUPAC Name2,4-dimethoxy-N-[(1S)-1-naphthalen-1-yl-2-nitroethyl]aniline
SMILESCOc1ccc(N[C@H](C[N+](=O)[O-])c2cccc3ccccc23)c(OC)c1
InChIInChI=1S/C20H20N2O4/c1-25-15-10-11-18(20(12-15)26-2)21-19(13-22(23)24)17-9-5-7-14-6-3-4-8-16(14)17/h3-12,19,21H,13H2,1-2H3/t19-/m1/s1
InChIKeyVDCFURFWACPTTN-LJQANCHMSA-N
XLogP4.29
TPSA73.63 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.39
LogP ≤ 54.29
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'}

Analyze 2,4-dimethoxy-N-[(1S)-1-naphthalen-1-yl-2-nitroethyl]aniline with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2,4-dimethoxy-N-[(1R)-2-nitro-1-phenylethyl]aniline
CID 94714144
4-methoxy-N-[(1R)-1-(3-methoxyphenyl)-2-nitroethyl]aniline
CID 94714158
[2-(2,4-dimethoxyanilino)-2-oxoethyl]-[(1R)-1-naphthalen-1-ylethyl]azanium
CID 9397675
(1R)-N-[(2,4-dimethoxyphenyl)methyl]-1-naphthalen-1-ylethanamine
CID 30624473
2,4-dimethoxy-N-(1-phenylbutan-2-yl)aniline
CID 79008614
ethyl 3-(2,4-dimethoxyanilino)-3-phenylpropanoate
CID 101207114
2,4-dimethoxy-N-(1-phenylethyl)aniline
CID 11586940
N-(3-hydroxy-3-naphthalen-1-ylpropyl)-2,4-dimethoxybenzenesulfonamide
CID 90524557
2-[1-(2,4-dimethoxyphenyl)-2-nitroethyl]sulfanylbenzoic acid
CID 4633894
(1S)-1-(2-methoxyphenyl)-N-[(1R)-1-naphthalen-1-ylethyl]ethanamine
CID 101003205
2,5-dimethoxy-N-[(1R,2R)-2-(1-naphthalen-1-ylethylamino)cyclohexyl]benzenesulfonamide;hydrochloride
CID 11849518
(4-methoxy-3-nitrophenyl)-naphthalen-1-ylmethanol
CID 91678597

Frequently Asked Questions

What is the IUPAC name of 2,4-dimethoxy-N-[(1S)-1-naphthalen-1-yl-2-nitroethyl]aniline?
The IUPAC name of 2,4-dimethoxy-N-[(1S)-1-naphthalen-1-yl-2-nitroethyl]aniline (CID 101471559) is 2,4-dimethoxy-N-[(1S)-1-naphthalen-1-yl-2-nitroethyl]aniline.
What is the SMILES notation for 2,4-dimethoxy-N-[(1S)-1-naphthalen-1-yl-2-nitroethyl]aniline?
The canonical SMILES for 2,4-dimethoxy-N-[(1S)-1-naphthalen-1-yl-2-nitroethyl]aniline is COc1ccc(N[C@H](C[N+](=O)[O-])c2cccc3ccccc23)c(OC)c1.
What is the InChIKey of 2,4-dimethoxy-N-[(1S)-1-naphthalen-1-yl-2-nitroethyl]aniline?
The InChIKey is VDCFURFWACPTTN-LJQANCHMSA-N. The full InChI is InChI=1S/C20H20N2O4/c1-25-15-10-11-18(20(12-15)26-2)21-19(13-22(23)24)17-9-5-7-14-6-3-4-8-16(14)17/h3-12,19,21H,13H2,1-2H3/t19-/m1/s1.
What are the key properties of 2,4-dimethoxy-N-[(1S)-1-naphthalen-1-yl-2-nitroethyl]aniline?
2,4-dimethoxy-N-[(1S)-1-naphthalen-1-yl-2-nitroethyl]aniline has a molecular weight of 352.39 g/mol, XLogP of 4.29, 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-[(1S)-1-naphthalen-1-yl-2-nitroethyl]aniline is sourced from PubChem (CID 101471559), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).