4-(aminomethyl)-N-benzyl-2-nitroaniline

C14H15N3O2 — CID 96664923

IUPAC4-(aminomethyl)-N-benzyl-2-nitroaniline
SMILESNCc1ccc(NCc2ccccc2)c([N+](=O)[O-])c1
InChIInChI=1S/C14H15N3O2/c15-9-12-6-7-13(14(8-12)17(18)19)16-10-11-4-2-1-3-5-11/h1-8,16H,9-10,15H2
InChIKeySLJOUEOGGLINOE-UHFFFAOYSA-N
MW257.29 g/mol
LogP2.67
Rot. Bonds5

About 4-(aminomethyl)-N-benzyl-2-nitroaniline

4-(aminomethyl)-N-benzyl-2-nitroaniline (PubChem CID 96664923) has the molecular formula C14H15N3O2 and a molecular weight of 257.29 g/mol. Its IUPAC name is 4-(aminomethyl)-N-benzyl-2-nitroaniline.

Molecular Properties

Compound Name4-(aminomethyl)-N-benzyl-2-nitroaniline
PubChem CID96664923
Molecular FormulaC14H15N3O2
Molecular Weight257.29 g/mol
Exact Mass257.12
IUPAC Name4-(aminomethyl)-N-benzyl-2-nitroaniline
SMILESNCc1ccc(NCc2ccccc2)c([N+](=O)[O-])c1
InChIInChI=1S/C14H15N3O2/c15-9-12-6-7-13(14(8-12)17(18)19)16-10-11-4-2-1-3-5-11/h1-8,16H,9-10,15H2
InChIKeySLJOUEOGGLINOE-UHFFFAOYSA-N
XLogP2.67
TPSA81.19 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500257.29
LogP ≤ 52.67
H-Bond Donors ≤ 52
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

1-N-benzyl-2-nitrobenzene-1,4-diamine
CID 82293642
N-[[4-(aminomethyl)phenyl]methyl]-2-nitroaniline
CID 81091139
4-(benzylamino)-N-methyl-3-nitrobenzamide
CID 78906795
N-[[4-(2-aminoethyl)phenyl]methyl]-4-methyl-2-nitroaniline
CID 62502846
N-benzyl-4,5-dimethyl-2-nitroaniline
CID 15256881
N-[[4-(aminomethyl)phenyl]methyl]-5-bromo-4-fluoro-2-nitroaniline
CID 116739576
N-[4-(aminomethyl)-2-nitrophenyl]formamide
CID 82505373
4-(benzylamino)-N-tert-butyl-3-nitrobenzenesulfonamide
CID 9186791
1-N-[(4-fluorophenyl)methyl]-2-nitrobenzene-1,4-diamine
CID 53249324
N-[(4-chlorophenyl)methyl]-4-methyl-2-nitroaniline
CID 43349332
N-[(4-aminophenyl)methyl]-4-chloro-2-nitroaniline
CID 116650441
N-[(4-aminophenyl)methyl]-4-bromo-2-nitroaniline
CID 116650434

Frequently Asked Questions

What is the IUPAC name of 4-(aminomethyl)-N-benzyl-2-nitroaniline?
The IUPAC name of 4-(aminomethyl)-N-benzyl-2-nitroaniline (CID 96664923) is 4-(aminomethyl)-N-benzyl-2-nitroaniline.
What is the SMILES notation for 4-(aminomethyl)-N-benzyl-2-nitroaniline?
The canonical SMILES for 4-(aminomethyl)-N-benzyl-2-nitroaniline is NCc1ccc(NCc2ccccc2)c([N+](=O)[O-])c1.
What is the InChIKey of 4-(aminomethyl)-N-benzyl-2-nitroaniline?
The InChIKey is SLJOUEOGGLINOE-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H15N3O2/c15-9-12-6-7-13(14(8-12)17(18)19)16-10-11-4-2-1-3-5-11/h1-8,16H,9-10,15H2.
What are the key properties of 4-(aminomethyl)-N-benzyl-2-nitroaniline?
4-(aminomethyl)-N-benzyl-2-nitroaniline has a molecular weight of 257.29 g/mol, XLogP of 2.67, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(aminomethyl)-N-benzyl-2-nitroaniline is sourced from PubChem (CID 96664923), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).