N-benzyl-N-[(4-nitrophenyl)methyl]-1-phenylmethanamine

C21H20N2O2 — CID 23507092

IUPACN-benzyl-N-[(4-nitrophenyl)methyl]-1-phenylmethanamine
SMILESO=[N+]([O-])c1ccc(CN(Cc2ccccc2)Cc2ccccc2)cc1
InChIInChI=1S/C21H20N2O2/c24-23(25)21-13-11-20(12-14-21)17-22(15-18-7-3-1-4-8-18)16-19-9-5-2-6-10-19/h1-14H,15-17H2
InChIKeyMSSBQEBVRKESKQ-UHFFFAOYSA-N
MW332.40 g/mol
LogP4.80
Rot. Bonds7

About N-benzyl-N-[(4-nitrophenyl)methyl]-1-phenylmethanamine

N-benzyl-N-[(4-nitrophenyl)methyl]-1-phenylmethanamine (PubChem CID 23507092) has the molecular formula C21H20N2O2 and a molecular weight of 332.40 g/mol. Its IUPAC name is N-benzyl-N-[(4-nitrophenyl)methyl]-1-phenylmethanamine.

Molecular Properties

Compound NameN-benzyl-N-[(4-nitrophenyl)methyl]-1-phenylmethanamine
PubChem CID23507092
Molecular FormulaC21H20N2O2
Molecular Weight332.40 g/mol
Exact Mass332.15
IUPAC NameN-benzyl-N-[(4-nitrophenyl)methyl]-1-phenylmethanamine
SMILESO=[N+]([O-])c1ccc(CN(Cc2ccccc2)Cc2ccccc2)cc1
InChIInChI=1S/C21H20N2O2/c24-23(25)21-13-11-20(12-14-21)17-22(15-18-7-3-1-4-8-18)16-19-9-5-2-6-10-19/h1-14H,15-17H2
InChIKeyMSSBQEBVRKESKQ-UHFFFAOYSA-N
XLogP4.80
TPSA46.38 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.40
LogP ≤ 54.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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

N-[(4-methylphenyl)methyl]-N-[(4-nitrophenyl)methyl]-1-phenylmethanamine
CID 118070261
N,N-dibenzyl-2-(4-nitrophenyl)ethanamine
CID 11057117
N'-(2-aminoethyl)-N'-[(4-nitrophenyl)methyl]ethane-1,2-diamine
CID 14697636
N-(naphthalen-2-ylmethyl)-N-[(4-nitrophenyl)methyl]-3-phenylpropan-1-amine
CID 23881077
N-benzyl-2-(1H-indol-3-yl)-N-[(4-nitrophenyl)methyl]ethanamine
CID 138903568
N-[2-(4-nitrophenyl)ethyl]-2-phenylethanamine
CID 43519927
1-benzyl-4-[(4-nitrophenyl)methyl]piperazine-1,4-diium
CID 6939615
2-[2-hydroxyethyl-[(4-nitrophenyl)methyl]amino]acetic acid
CID 118327152
N-benzyl-N-ethyl-2-(4-nitrophenyl)ethanamine;1-(2-bromoethyl)-4-nitrobenzene;butylbenzene
CID 159001909
N,N-dibenzyl-3,5-dinitroaniline
CID 7237184
1-nitro-4-[(4-phenylmethoxyphenoxy)methyl]benzene
CID 561294
nitrobenzene;phenylmethanol
CID 160558550

Frequently Asked Questions

What is the IUPAC name of N-benzyl-N-[(4-nitrophenyl)methyl]-1-phenylmethanamine?
The IUPAC name of N-benzyl-N-[(4-nitrophenyl)methyl]-1-phenylmethanamine (CID 23507092) is N-benzyl-N-[(4-nitrophenyl)methyl]-1-phenylmethanamine.
What is the SMILES notation for N-benzyl-N-[(4-nitrophenyl)methyl]-1-phenylmethanamine?
The canonical SMILES for N-benzyl-N-[(4-nitrophenyl)methyl]-1-phenylmethanamine is O=[N+]([O-])c1ccc(CN(Cc2ccccc2)Cc2ccccc2)cc1.
What is the InChIKey of N-benzyl-N-[(4-nitrophenyl)methyl]-1-phenylmethanamine?
The InChIKey is MSSBQEBVRKESKQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20N2O2/c24-23(25)21-13-11-20(12-14-21)17-22(15-18-7-3-1-4-8-18)16-19-9-5-2-6-10-19/h1-14H,15-17H2.
What are the key properties of N-benzyl-N-[(4-nitrophenyl)methyl]-1-phenylmethanamine?
N-benzyl-N-[(4-nitrophenyl)methyl]-1-phenylmethanamine has a molecular weight of 332.40 g/mol, XLogP of 4.80, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-benzyl-N-[(4-nitrophenyl)methyl]-1-phenylmethanamine is sourced from PubChem (CID 23507092), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).