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'}

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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).