N-benzhydryl-2-methoxy-5-nitroaniline

C20H18N2O3 — CID 2489016

IUPACN-benzhydryl-2-methoxy-5-nitroaniline
SMILESCOc1ccc([N+](=O)[O-])cc1NC(c1ccccc1)c1ccccc1
InChIInChI=1S/C20H18N2O3/c1-25-19-13-12-17(22(23)24)14-18(19)21-20(15-8-4-2-5-9-15)16-10-6-3-7-11-16/h2-14,20-21H,1H3
InChIKeyJAEOKCYXDIYXDN-UHFFFAOYSA-N
MW334.38 g/mol
LogP4.80
Rot. Bonds6

About N-benzhydryl-2-methoxy-5-nitroaniline

N-benzhydryl-2-methoxy-5-nitroaniline (PubChem CID 2489016) has the molecular formula C20H18N2O3 and a molecular weight of 334.38 g/mol. Its IUPAC name is N-benzhydryl-2-methoxy-5-nitroaniline.

Molecular Properties

Compound NameN-benzhydryl-2-methoxy-5-nitroaniline
PubChem CID2489016
Molecular FormulaC20H18N2O3
Molecular Weight334.38 g/mol
Exact Mass334.13
IUPAC NameN-benzhydryl-2-methoxy-5-nitroaniline
SMILESCOc1ccc([N+](=O)[O-])cc1NC(c1ccccc1)c1ccccc1
InChIInChI=1S/C20H18N2O3/c1-25-19-13-12-17(22(23)24)14-18(19)21-20(15-8-4-2-5-9-15)16-10-6-3-7-11-16/h2-14,20-21H,1H3
InChIKeyJAEOKCYXDIYXDN-UHFFFAOYSA-N
XLogP4.80
TPSA64.40 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.38
LogP ≤ 54.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

2-(benzhydrylamino)-N-(2-methoxy-5-nitrophenyl)acetamide
CID 9101632
(2S)-N-(2-methoxy-5-nitrophenyl)-2-phenylpropanamide
CID 897896
2-methoxy-N-[1-(2-methylphenyl)ethyl]-5-nitroaniline
CID 43717785
2-methoxy-5-nitro-N-(1-pyridin-3-ylethyl)aniline
CID 43717789
N-[1-(2-fluorophenyl)ethyl]-2-methoxy-5-nitroaniline
CID 43717791
2-methoxy-N-(4-methylpentan-2-yl)-5-nitroaniline
CID 43717786
2-methoxy-5-nitro-N-pentan-2-ylaniline
CID 43717779
2-methoxy-N-[1-(1-methylcyclopropyl)ethyl]-5-nitroaniline
CID 43717772
N-(2-methoxy-5-nitrophenyl)benzenesulfonamide
CID 798871
2-(2-methoxy-4-nitroanilino)-2-phenylacetic acid
CID 70136769
(3R)-N-(2-methoxy-5-nitrophenyl)-3-(4-methoxyphenyl)-3-phenylpropanamide
CID 1307684
phenyl N-(2-methoxy-5-nitrophenyl)carbamate
CID 12941467

Frequently Asked Questions

What is the IUPAC name of N-benzhydryl-2-methoxy-5-nitroaniline?
The IUPAC name of N-benzhydryl-2-methoxy-5-nitroaniline (CID 2489016) is N-benzhydryl-2-methoxy-5-nitroaniline.
What is the SMILES notation for N-benzhydryl-2-methoxy-5-nitroaniline?
The canonical SMILES for N-benzhydryl-2-methoxy-5-nitroaniline is COc1ccc([N+](=O)[O-])cc1NC(c1ccccc1)c1ccccc1.
What is the InChIKey of N-benzhydryl-2-methoxy-5-nitroaniline?
The InChIKey is JAEOKCYXDIYXDN-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18N2O3/c1-25-19-13-12-17(22(23)24)14-18(19)21-20(15-8-4-2-5-9-15)16-10-6-3-7-11-16/h2-14,20-21H,1H3.
What are the key properties of N-benzhydryl-2-methoxy-5-nitroaniline?
N-benzhydryl-2-methoxy-5-nitroaniline has a molecular weight of 334.38 g/mol, XLogP of 4.80, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-benzhydryl-2-methoxy-5-nitroaniline is sourced from PubChem (CID 2489016), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).