N-[(2-aminophenyl)methyl]-4-methyl-3-nitroaniline

C14H15N3O2 — CID 66387666

IUPACN-[(2-aminophenyl)methyl]-4-methyl-3-nitroaniline
SMILESCc1ccc(NCc2ccccc2N)cc1[N+](=O)[O-]
InChIInChI=1S/C14H15N3O2/c1-10-6-7-12(8-14(10)17(18)19)16-9-11-4-2-3-5-13(11)15/h2-8,16H,9,15H2,1H3
InChIKeySVYQOPQASLGTRS-UHFFFAOYSA-N
MW257.29 g/mol
LogP3.10
Rot. Bonds4

About N-[(2-aminophenyl)methyl]-4-methyl-3-nitroaniline

N-[(2-aminophenyl)methyl]-4-methyl-3-nitroaniline (PubChem CID 66387666) has the molecular formula C14H15N3O2 and a molecular weight of 257.29 g/mol. Its IUPAC name is N-[(2-aminophenyl)methyl]-4-methyl-3-nitroaniline.

Molecular Properties

Compound NameN-[(2-aminophenyl)methyl]-4-methyl-3-nitroaniline
PubChem CID66387666
Molecular FormulaC14H15N3O2
Molecular Weight257.29 g/mol
Exact Mass257.12
IUPAC NameN-[(2-aminophenyl)methyl]-4-methyl-3-nitroaniline
SMILESCc1ccc(NCc2ccccc2N)cc1[N+](=O)[O-]
InChIInChI=1S/C14H15N3O2/c1-10-6-7-12(8-14(10)17(18)19)16-9-11-4-2-3-5-13(11)15/h2-8,16H,9,15H2,1H3
InChIKeySVYQOPQASLGTRS-UHFFFAOYSA-N
XLogP3.10
TPSA81.19 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500257.29
LogP ≤ 53.10
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze N-[(2-aminophenyl)methyl]-4-methyl-3-nitroaniline with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

N-[[2-(aminomethyl)phenyl]methyl]-4-methyl-3-nitroaniline
CID 62950655
N-[(2-bromophenyl)methyl]-4-methyl-3-nitroaniline
CID 43425307
2-methyl-6-[(4-methyl-3-nitroanilino)methyl]phenol
CID 115951290
4-[(4-methyl-3-nitroanilino)methyl]-1H-pyrazol-5-amine
CID 79530019
N-(1,3-benzodioxol-4-ylmethyl)-4-methyl-3-nitroaniline
CID 43718277
3-bromo-N-[(2-methylphenyl)methyl]-4-nitroaniline
CID 82864865
N-[(2-aminophenyl)methyl]-4-ethyl-3-methylaniline
CID 114250110
N-[(2-aminophenyl)methyl]-5-chloro-2-methyl-4-nitroaniline
CID 104667854
N-[(2-methoxy-3-pyridinyl)methyl]-4-methyl-3-nitroaniline
CID 62912632
4-ethyl-3-nitro-N-[(2-nitrophenyl)methyl]aniline
CID 78883010
1-N-(4-methyl-3-nitrophenyl)butane-1,3-diamine
CID 63251626
5-[(2-aminophenyl)methylamino]-N,2-dimethylbenzenesulfonamide
CID 66387661

Frequently Asked Questions

What is the IUPAC name of N-[(2-aminophenyl)methyl]-4-methyl-3-nitroaniline?
The IUPAC name of N-[(2-aminophenyl)methyl]-4-methyl-3-nitroaniline (CID 66387666) is N-[(2-aminophenyl)methyl]-4-methyl-3-nitroaniline.
What is the SMILES notation for N-[(2-aminophenyl)methyl]-4-methyl-3-nitroaniline?
The canonical SMILES for N-[(2-aminophenyl)methyl]-4-methyl-3-nitroaniline is Cc1ccc(NCc2ccccc2N)cc1[N+](=O)[O-].
What is the InChIKey of N-[(2-aminophenyl)methyl]-4-methyl-3-nitroaniline?
The InChIKey is SVYQOPQASLGTRS-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H15N3O2/c1-10-6-7-12(8-14(10)17(18)19)16-9-11-4-2-3-5-13(11)15/h2-8,16H,9,15H2,1H3.
What are the key properties of N-[(2-aminophenyl)methyl]-4-methyl-3-nitroaniline?
N-[(2-aminophenyl)methyl]-4-methyl-3-nitroaniline has a molecular weight of 257.29 g/mol, XLogP of 3.10, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2-aminophenyl)methyl]-4-methyl-3-nitroaniline is sourced from PubChem (CID 66387666), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).