3-[3-(aminomethyl)phenyl]-N-(4-methyl-3-nitrophenyl)benzamide

C21H19N3O3 — CID 166392213

IUPAC3-[3-(aminomethyl)phenyl]-N-(4-methyl-3-nitrophenyl)benzamide
SMILESCc1ccc(NC(=O)c2cccc(-c3cccc(CN)c3)c2)cc1[N+](=O)[O-]
InChIInChI=1S/C21H19N3O3/c1-14-8-9-19(12-20(14)24(26)27)23-21(25)18-7-3-6-17(11-18)16-5-2-4-15(10-16)13-22/h2-12H,13,22H2,1H3,(H,23,25)
InChIKeyVGHVPUHBTQOJAG-UHFFFAOYSA-N
MW361.40 g/mol
LogP4.28
Rot. Bonds5

About 3-[3-(aminomethyl)phenyl]-N-(4-methyl-3-nitrophenyl)benzamide

3-[3-(aminomethyl)phenyl]-N-(4-methyl-3-nitrophenyl)benzamide (PubChem CID 166392213) has the molecular formula C21H19N3O3 and a molecular weight of 361.40 g/mol. Its IUPAC name is 3-[3-(aminomethyl)phenyl]-N-(4-methyl-3-nitrophenyl)benzamide.

Molecular Properties

Compound Name3-[3-(aminomethyl)phenyl]-N-(4-methyl-3-nitrophenyl)benzamide
PubChem CID166392213
Molecular FormulaC21H19N3O3
Molecular Weight361.40 g/mol
Exact Mass361.14
IUPAC Name3-[3-(aminomethyl)phenyl]-N-(4-methyl-3-nitrophenyl)benzamide
SMILESCc1ccc(NC(=O)c2cccc(-c3cccc(CN)c3)c2)cc1[N+](=O)[O-]
InChIInChI=1S/C21H19N3O3/c1-14-8-9-19(12-20(14)24(26)27)23-21(25)18-7-3-6-17(11-18)16-5-2-4-15(10-16)13-22/h2-12H,13,22H2,1H3,(H,23,25)
InChIKeyVGHVPUHBTQOJAG-UHFFFAOYSA-N
XLogP4.28
TPSA98.26 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.40
LogP ≤ 54.28
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

N-(4-methyl-3-nitrophenyl)-3-sulfanylbenzamide
CID 107021737
N-(4-methyl-3-nitrophenyl)-3-(pyrrolidin-1-ylmethyl)benzamide
CID 60560572
3-(dimethylamino)-N-(4-methyl-3-nitrophenyl)benzamide
CID 22057965
N-(3-ethylphenyl)-4-methyl-3-nitrobenzamide
CID 844839
N-[3-(hydroxymethyl)phenyl]-4-methyl-3-nitrobenzamide
CID 60629918
3-(methanesulfonamido)-N-(4-methyl-3-nitrophenyl)benzamide
CID 39265881
3-benzamido-4-methyl-N-(4-methyl-3-nitrophenyl)benzamide
CID 55633368
4-methyl-N-[4-[[4-[(4-methyl-3-nitrobenzoyl)amino]phenyl]methyl]phenyl]-3-nitrobenzamide
CID 3443089
N-[3-(aminomethyl)phenyl]-4-nitrobenzamide
CID 63254682
4-acetamido-N-(4-methyl-3-nitrophenyl)benzamide
CID 78783914
N-[4-[(3-chlorobenzoyl)amino]phenyl]-4-methyl-3-nitrobenzamide
CID 3765376
4-bromo-N-(4-methyl-3-nitrophenyl)-3-nitrobenzamide
CID 26575484

Frequently Asked Questions

What is the IUPAC name of 3-[3-(aminomethyl)phenyl]-N-(4-methyl-3-nitrophenyl)benzamide?
The IUPAC name of 3-[3-(aminomethyl)phenyl]-N-(4-methyl-3-nitrophenyl)benzamide (CID 166392213) is 3-[3-(aminomethyl)phenyl]-N-(4-methyl-3-nitrophenyl)benzamide.
What is the SMILES notation for 3-[3-(aminomethyl)phenyl]-N-(4-methyl-3-nitrophenyl)benzamide?
The canonical SMILES for 3-[3-(aminomethyl)phenyl]-N-(4-methyl-3-nitrophenyl)benzamide is Cc1ccc(NC(=O)c2cccc(-c3cccc(CN)c3)c2)cc1[N+](=O)[O-].
What is the InChIKey of 3-[3-(aminomethyl)phenyl]-N-(4-methyl-3-nitrophenyl)benzamide?
The InChIKey is VGHVPUHBTQOJAG-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19N3O3/c1-14-8-9-19(12-20(14)24(26)27)23-21(25)18-7-3-6-17(11-18)16-5-2-4-15(10-16)13-22/h2-12H,13,22H2,1H3,(H,23,25).
What are the key properties of 3-[3-(aminomethyl)phenyl]-N-(4-methyl-3-nitrophenyl)benzamide?
3-[3-(aminomethyl)phenyl]-N-(4-methyl-3-nitrophenyl)benzamide has a molecular weight of 361.40 g/mol, XLogP of 4.28, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-(aminomethyl)phenyl]-N-(4-methyl-3-nitrophenyl)benzamide is sourced from PubChem (CID 166392213), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).