N-[[2-(aminomethyl)phenyl]methyl]-2-nitrobenzamide

C15H15N3O3 — CID 62951005

IUPACN-[[2-(aminomethyl)phenyl]methyl]-2-nitrobenzamide
SMILESNCc1ccccc1CNC(=O)c1ccccc1[N+](=O)[O-]
InChIInChI=1S/C15H15N3O3/c16-9-11-5-1-2-6-12(11)10-17-15(19)13-7-3-4-8-14(13)18(20)21/h1-8H,9-10,16H2,(H,17,19)
InChIKeyPTLSFHSWQGULBJ-UHFFFAOYSA-N
MW285.30 g/mol
LogP1.98
Rot. Bonds5

About N-[[2-(aminomethyl)phenyl]methyl]-2-nitrobenzamide

N-[[2-(aminomethyl)phenyl]methyl]-2-nitrobenzamide (PubChem CID 62951005) has the molecular formula C15H15N3O3 and a molecular weight of 285.30 g/mol. Its IUPAC name is N-[[2-(aminomethyl)phenyl]methyl]-2-nitrobenzamide.

Molecular Properties

Compound NameN-[[2-(aminomethyl)phenyl]methyl]-2-nitrobenzamide
PubChem CID62951005
Molecular FormulaC15H15N3O3
Molecular Weight285.30 g/mol
Exact Mass285.11
IUPAC NameN-[[2-(aminomethyl)phenyl]methyl]-2-nitrobenzamide
SMILESNCc1ccccc1CNC(=O)c1ccccc1[N+](=O)[O-]
InChIInChI=1S/C15H15N3O3/c16-9-11-5-1-2-6-12(11)10-17-15(19)13-7-3-4-8-14(13)18(20)21/h1-8H,9-10,16H2,(H,17,19)
InChIKeyPTLSFHSWQGULBJ-UHFFFAOYSA-N
XLogP1.98
TPSA98.26 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.30
LogP ≤ 51.98
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

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CID 7924688
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N-[[2-[[cyclohexyl(methyl)amino]methyl]phenyl]methyl]-2-nitrobenzamide
CID 52719201
N-[(4-bromophenyl)methyl]-2-nitrobenzamide
CID 60582772
N-(3-iodopropyl)-2-nitrobenzamide
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N-[(2-chloro-4,5-dimethoxyphenyl)methyl]-2-nitrobenzamide
CID 54785579
N-[[2-(aminomethyl)phenyl]methyl]-2-nitroaniline
CID 62950463
2-bromo-N-[(2-methyl-3-nitrophenyl)methyl]benzamide
CID 103110629
N-(cyanomethyl)-2-nitrobenzamide
CID 2227427
N-(2-amino-2-phenylethyl)-2-nitrobenzamide
CID 63120393
2-nitro-N-[[4-(trifluoromethyl)phenyl]methyl]benzamide
CID 27052911

Frequently Asked Questions

What is the IUPAC name of N-[[2-(aminomethyl)phenyl]methyl]-2-nitrobenzamide?
The IUPAC name of N-[[2-(aminomethyl)phenyl]methyl]-2-nitrobenzamide (CID 62951005) is N-[[2-(aminomethyl)phenyl]methyl]-2-nitrobenzamide.
What is the SMILES notation for N-[[2-(aminomethyl)phenyl]methyl]-2-nitrobenzamide?
The canonical SMILES for N-[[2-(aminomethyl)phenyl]methyl]-2-nitrobenzamide is NCc1ccccc1CNC(=O)c1ccccc1[N+](=O)[O-].
What is the InChIKey of N-[[2-(aminomethyl)phenyl]methyl]-2-nitrobenzamide?
The InChIKey is PTLSFHSWQGULBJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H15N3O3/c16-9-11-5-1-2-6-12(11)10-17-15(19)13-7-3-4-8-14(13)18(20)21/h1-8H,9-10,16H2,(H,17,19).
What are the key properties of N-[[2-(aminomethyl)phenyl]methyl]-2-nitrobenzamide?
N-[[2-(aminomethyl)phenyl]methyl]-2-nitrobenzamide has a molecular weight of 285.30 g/mol, XLogP of 1.98, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[2-(aminomethyl)phenyl]methyl]-2-nitrobenzamide is sourced from PubChem (CID 62951005), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).