N-[(3-nitro-4-phenylmethoxyphenyl)methyl]-1-phenylmethanamine

C21H20N2O3 — CID 69126091

IUPACN-[(3-nitro-4-phenylmethoxyphenyl)methyl]-1-phenylmethanamine
SMILESO=[N+]([O-])c1cc(CNCc2ccccc2)ccc1OCc1ccccc1
InChIInChI=1S/C21H20N2O3/c24-23(25)20-13-19(15-22-14-17-7-3-1-4-8-17)11-12-21(20)26-16-18-9-5-2-6-10-18/h1-13,22H,14-16H2
InChIKeyGKZCATKZSBJRBU-UHFFFAOYSA-N
MW348.40 g/mol
LogP4.46
Rot. Bonds8

About N-[(3-nitro-4-phenylmethoxyphenyl)methyl]-1-phenylmethanamine

N-[(3-nitro-4-phenylmethoxyphenyl)methyl]-1-phenylmethanamine (PubChem CID 69126091) has the molecular formula C21H20N2O3 and a molecular weight of 348.40 g/mol. Its IUPAC name is N-[(3-nitro-4-phenylmethoxyphenyl)methyl]-1-phenylmethanamine.

Molecular Properties

Compound NameN-[(3-nitro-4-phenylmethoxyphenyl)methyl]-1-phenylmethanamine
PubChem CID69126091
Molecular FormulaC21H20N2O3
Molecular Weight348.40 g/mol
Exact Mass348.15
IUPAC NameN-[(3-nitro-4-phenylmethoxyphenyl)methyl]-1-phenylmethanamine
SMILESO=[N+]([O-])c1cc(CNCc2ccccc2)ccc1OCc1ccccc1
InChIInChI=1S/C21H20N2O3/c24-23(25)20-13-19(15-22-14-17-7-3-1-4-8-17)11-12-21(20)26-16-18-9-5-2-6-10-18/h1-13,22H,14-16H2
InChIKeyGKZCATKZSBJRBU-UHFFFAOYSA-N
XLogP4.46
TPSA64.40 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.40
LogP ≤ 54.46
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

(3-nitro-4-phenylmethoxyphenyl)methanamine
CID 43319706
4-bromo-2-nitro-1-phenylmethoxybenzene
CID 11278242
4-ethyl-2-nitro-1-phenylmethoxybenzene;N-propylbutan-1-amine
CID 70392196
bis(3-nitro-4-phenylmethoxyphenyl)methanone
CID 21234669
3-nitro-4-phenylmethoxybenzenediazonium
CID 46187995
1-[4-[(3-chlorophenyl)methoxy]-3-nitrophenyl]-N-methylmethanamine
CID 60883684
N-[(3-bromo-4-phenylmethoxyphenyl)methyl]-1-phenylmethanamine;hydrochloride
CID 17156869
[3-nitro-4-(phenylmethoxymethoxy)phenyl]methanamine
CID 102939411
3,4-dimethyl-1-[2-(3-nitro-4-phenylmethoxyphenyl)ethyl]pyrrolidine
CID 54404368
N-[(3-nitro-4-propoxyphenyl)methyl]ethanamine
CID 43277766
2-(3-nitro-4-phenylmethoxyphenyl)-N-[2-(4-phenylmethoxy-2-propylphenyl)ethyl]ethanamine
CID 54125663
4-chloro-2-nitro-1-phenylmethoxybenzene;5-chloro-2-phenylmethoxyaniline
CID 157392009

Frequently Asked Questions

What is the IUPAC name of N-[(3-nitro-4-phenylmethoxyphenyl)methyl]-1-phenylmethanamine?
The IUPAC name of N-[(3-nitro-4-phenylmethoxyphenyl)methyl]-1-phenylmethanamine (CID 69126091) is N-[(3-nitro-4-phenylmethoxyphenyl)methyl]-1-phenylmethanamine.
What is the SMILES notation for N-[(3-nitro-4-phenylmethoxyphenyl)methyl]-1-phenylmethanamine?
The canonical SMILES for N-[(3-nitro-4-phenylmethoxyphenyl)methyl]-1-phenylmethanamine is O=[N+]([O-])c1cc(CNCc2ccccc2)ccc1OCc1ccccc1.
What is the InChIKey of N-[(3-nitro-4-phenylmethoxyphenyl)methyl]-1-phenylmethanamine?
The InChIKey is GKZCATKZSBJRBU-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20N2O3/c24-23(25)20-13-19(15-22-14-17-7-3-1-4-8-17)11-12-21(20)26-16-18-9-5-2-6-10-18/h1-13,22H,14-16H2.
What are the key properties of N-[(3-nitro-4-phenylmethoxyphenyl)methyl]-1-phenylmethanamine?
N-[(3-nitro-4-phenylmethoxyphenyl)methyl]-1-phenylmethanamine has a molecular weight of 348.40 g/mol, XLogP of 4.46, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3-nitro-4-phenylmethoxyphenyl)methyl]-1-phenylmethanamine is sourced from PubChem (CID 69126091), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).