4-methoxy-N-[(1R)-1-(3-methoxyphenyl)-2-nitroethyl]aniline

C16H18N2O4 — CID 94714158

IUPAC4-methoxy-N-[(1R)-1-(3-methoxyphenyl)-2-nitroethyl]aniline
SMILESCOc1ccc(N[C@@H](C[N+](=O)[O-])c2cccc(OC)c2)cc1
InChIInChI=1S/C16H18N2O4/c1-21-14-8-6-13(7-9-14)17-16(11-18(19)20)12-4-3-5-15(10-12)22-2/h3-10,16-17H,11H2,1-2H3/t16-/m0/s1
InChIKeyCWQHJJLBABDUOA-INIZCTEOSA-N
MW302.33 g/mol
LogP3.13
Rot. Bonds7

About 4-methoxy-N-[(1R)-1-(3-methoxyphenyl)-2-nitroethyl]aniline

4-methoxy-N-[(1R)-1-(3-methoxyphenyl)-2-nitroethyl]aniline (PubChem CID 94714158) has the molecular formula C16H18N2O4 and a molecular weight of 302.33 g/mol. Its IUPAC name is 4-methoxy-N-[(1R)-1-(3-methoxyphenyl)-2-nitroethyl]aniline.

Molecular Properties

Compound Name4-methoxy-N-[(1R)-1-(3-methoxyphenyl)-2-nitroethyl]aniline
PubChem CID94714158
Molecular FormulaC16H18N2O4
Molecular Weight302.33 g/mol
Exact Mass302.13
IUPAC Name4-methoxy-N-[(1R)-1-(3-methoxyphenyl)-2-nitroethyl]aniline
SMILESCOc1ccc(N[C@@H](C[N+](=O)[O-])c2cccc(OC)c2)cc1
InChIInChI=1S/C16H18N2O4/c1-21-14-8-6-13(7-9-14)17-16(11-18(19)20)12-4-3-5-15(10-12)22-2/h3-10,16-17H,11H2,1-2H3/t16-/m0/s1
InChIKeyCWQHJJLBABDUOA-INIZCTEOSA-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

N-[(1R)-1-(4-fluorophenyl)-2-nitroethyl]-4-methoxyaniline
CID 94706777
N-[(1R)-1-(4-bromophenyl)-2-nitroethyl]-4-methoxyaniline
CID 102291890
4-methoxy-N-[1-(3-methoxyphenyl)propyl]aniline
CID 46204143
2,4-dimethoxy-N-[(1R)-2-nitro-1-phenylethyl]aniline
CID 94714144
1-[(2S,3S)-1,3-dinitrobutan-2-yl]-3-methoxybenzene
CID 177471411
N-[2-nitro-1-(3-nitrophenyl)ethyl]aniline
CID 101428358
1,2-dimethoxy-4-[(1S)-1-(3-methoxyphenyl)-2-nitroethyl]benzene
CID 57381128
3-methoxy-N-[1-(3-nitrophenyl)propyl]aniline
CID 43133301
N-methoxy-2-nitro-1-(3-nitrophenyl)ethanamine
CID 10824009
N-[1-(3-bromophenyl)propyl]-4-methoxyaniline
CID 43766009
3-(4-iodoanilino)-1-(4-methoxyphenyl)-3-(3-nitrophenyl)propan-1-one
CID 132592203
2,4-dimethoxy-N-[(1S)-1-naphthalen-1-yl-2-nitroethyl]aniline
CID 101471559

Frequently Asked Questions

What is the IUPAC name of 4-methoxy-N-[(1R)-1-(3-methoxyphenyl)-2-nitroethyl]aniline?
The IUPAC name of 4-methoxy-N-[(1R)-1-(3-methoxyphenyl)-2-nitroethyl]aniline (CID 94714158) is 4-methoxy-N-[(1R)-1-(3-methoxyphenyl)-2-nitroethyl]aniline.
What is the SMILES notation for 4-methoxy-N-[(1R)-1-(3-methoxyphenyl)-2-nitroethyl]aniline?
The canonical SMILES for 4-methoxy-N-[(1R)-1-(3-methoxyphenyl)-2-nitroethyl]aniline is COc1ccc(N[C@@H](C[N+](=O)[O-])c2cccc(OC)c2)cc1.
What is the InChIKey of 4-methoxy-N-[(1R)-1-(3-methoxyphenyl)-2-nitroethyl]aniline?
The InChIKey is CWQHJJLBABDUOA-INIZCTEOSA-N. The full InChI is InChI=1S/C16H18N2O4/c1-21-14-8-6-13(7-9-14)17-16(11-18(19)20)12-4-3-5-15(10-12)22-2/h3-10,16-17H,11H2,1-2H3/t16-/m0/s1.
What are the key properties of 4-methoxy-N-[(1R)-1-(3-methoxyphenyl)-2-nitroethyl]aniline?
4-methoxy-N-[(1R)-1-(3-methoxyphenyl)-2-nitroethyl]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 4-methoxy-N-[(1R)-1-(3-methoxyphenyl)-2-nitroethyl]aniline is sourced from PubChem (CID 94714158), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).