2-[(2-amino-5-methylphenyl)-(3-nitrophenyl)methyl]-4-methylaniline

C21H21N3O2 — CID 102249286

IUPAC2-[(2-amino-5-methylphenyl)-(3-nitrophenyl)methyl]-4-methylaniline
SMILESCc1ccc(N)c(C(c2cccc([N+](=O)[O-])c2)c2cc(C)ccc2N)c1
InChIInChI=1S/C21H21N3O2/c1-13-6-8-19(22)17(10-13)21(18-11-14(2)7-9-20(18)23)15-4-3-5-16(12-15)24(25)26/h3-12,21H,22-23H2,1-2H3
InChIKeyQRJGKLBIDPFTSP-UHFFFAOYSA-N
MW347.42 g/mol
LogP4.56
Rot. Bonds4

About 2-[(2-amino-5-methylphenyl)-(3-nitrophenyl)methyl]-4-methylaniline

2-[(2-amino-5-methylphenyl)-(3-nitrophenyl)methyl]-4-methylaniline (PubChem CID 102249286) has the molecular formula C21H21N3O2 and a molecular weight of 347.42 g/mol. Its IUPAC name is 2-[(2-amino-5-methylphenyl)-(3-nitrophenyl)methyl]-4-methylaniline.

Molecular Properties

Compound Name2-[(2-amino-5-methylphenyl)-(3-nitrophenyl)methyl]-4-methylaniline
PubChem CID102249286
Molecular FormulaC21H21N3O2
Molecular Weight347.42 g/mol
Exact Mass347.16
IUPAC Name2-[(2-amino-5-methylphenyl)-(3-nitrophenyl)methyl]-4-methylaniline
SMILESCc1ccc(N)c(C(c2cccc([N+](=O)[O-])c2)c2cc(C)ccc2N)c1
InChIInChI=1S/C21H21N3O2/c1-13-6-8-19(22)17(10-13)21(18-11-14(2)7-9-20(18)23)15-4-3-5-16(12-15)24(25)26/h3-12,21H,22-23H2,1-2H3
InChIKeyQRJGKLBIDPFTSP-UHFFFAOYSA-N
XLogP4.56
TPSA95.18 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.42
LogP ≤ 54.56
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'}, {'alert_name': 'triphenyl_methyl-silyl', 'substructure': 'N/A'}

Analyze 2-[(2-amino-5-methylphenyl)-(3-nitrophenyl)methyl]-4-methylaniline 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

3-[(3-hydroxy-2-methylphenyl)-(3-nitrophenyl)methyl]-2-methylphenol
CID 139892181
1-methyl-3-nitrobenzene
CID 7422
1-methyl-3-nitrobenzene chloride
CID 20509973
azane;1-methyl-3-nitrobenzene
CID 174504430
1-(3-nitrophenyl)ethanamine;hydrochloride
CID 23105088
1,3-dinitrobenzene;3-methylaniline
CID 158923372
ethane;1-nitro-3-propan-2-ylbenzene
CID 162531562
5-(4-methylphenyl)-4-[[3-(4-methylphenyl)-5-oxo-1,2-dihydropyrazol-4-yl]-(3-nitrophenyl)methyl]-1,2-dihydropyrazol-3-one
CID 126375898
1-(1-fluoroethyl)-3-nitrobenzene
CID 139245530
molecular hydrogen;1-nitro-3-propan-2-ylbenzene
CID 167689608
1-[1-(4-methylphenyl)-2-[2-(4-methylphenyl)-2-(3-nitrophenyl)ethoxy]ethyl]-3-nitrobenzene
CID 139807960
(1S,2R)-1-amino-1-(3-nitrophenyl)propan-2-ol
CID 130639568

Frequently Asked Questions

What is the IUPAC name of 2-[(2-amino-5-methylphenyl)-(3-nitrophenyl)methyl]-4-methylaniline?
The IUPAC name of 2-[(2-amino-5-methylphenyl)-(3-nitrophenyl)methyl]-4-methylaniline (CID 102249286) is 2-[(2-amino-5-methylphenyl)-(3-nitrophenyl)methyl]-4-methylaniline.
What is the SMILES notation for 2-[(2-amino-5-methylphenyl)-(3-nitrophenyl)methyl]-4-methylaniline?
The canonical SMILES for 2-[(2-amino-5-methylphenyl)-(3-nitrophenyl)methyl]-4-methylaniline is Cc1ccc(N)c(C(c2cccc([N+](=O)[O-])c2)c2cc(C)ccc2N)c1.
What is the InChIKey of 2-[(2-amino-5-methylphenyl)-(3-nitrophenyl)methyl]-4-methylaniline?
The InChIKey is QRJGKLBIDPFTSP-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21N3O2/c1-13-6-8-19(22)17(10-13)21(18-11-14(2)7-9-20(18)23)15-4-3-5-16(12-15)24(25)26/h3-12,21H,22-23H2,1-2H3.
What are the key properties of 2-[(2-amino-5-methylphenyl)-(3-nitrophenyl)methyl]-4-methylaniline?
2-[(2-amino-5-methylphenyl)-(3-nitrophenyl)methyl]-4-methylaniline has a molecular weight of 347.42 g/mol, XLogP of 4.56, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2-amino-5-methylphenyl)-(3-nitrophenyl)methyl]-4-methylaniline is sourced from PubChem (CID 102249286), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).