4-[2-[2-(3-methylphenyl)ethyl-propylamino]ethyl]-2-nitroaniline

C20H27N3O2 — CID 10831111

IUPAC4-[2-[2-(3-methylphenyl)ethyl-propylamino]ethyl]-2-nitroaniline
SMILESCCCN(CCc1cccc(C)c1)CCc1ccc(N)c([N+](=O)[O-])c1
InChIInChI=1S/C20H27N3O2/c1-3-11-22(12-9-17-6-4-5-16(2)14-17)13-10-18-7-8-19(21)20(15-18)23(24)25/h4-8,14-15H,3,9-13,21H2,1-2H3
InChIKeyALWUWONLOAODFT-UHFFFAOYSA-N
MW341.46 g/mol
LogP3.98
Rot. Bonds9

About 4-[2-[2-(3-methylphenyl)ethyl-propylamino]ethyl]-2-nitroaniline

4-[2-[2-(3-methylphenyl)ethyl-propylamino]ethyl]-2-nitroaniline (PubChem CID 10831111) has the molecular formula C20H27N3O2 and a molecular weight of 341.46 g/mol. Its IUPAC name is 4-[2-[2-(3-methylphenyl)ethyl-propylamino]ethyl]-2-nitroaniline.

Molecular Properties

Compound Name4-[2-[2-(3-methylphenyl)ethyl-propylamino]ethyl]-2-nitroaniline
PubChem CID10831111
Molecular FormulaC20H27N3O2
Molecular Weight341.46 g/mol
Exact Mass341.21
IUPAC Name4-[2-[2-(3-methylphenyl)ethyl-propylamino]ethyl]-2-nitroaniline
SMILESCCCN(CCc1cccc(C)c1)CCc1ccc(N)c([N+](=O)[O-])c1
InChIInChI=1S/C20H27N3O2/c1-3-11-22(12-9-17-6-4-5-16(2)14-17)13-10-18-7-8-19(21)20(15-18)23(24)25/h4-8,14-15H,3,9-13,21H2,1-2H3
InChIKeyALWUWONLOAODFT-UHFFFAOYSA-N
XLogP3.98
TPSA72.40 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.46
LogP ≤ 53.98
H-Bond Donors ≤ 51
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 4-[2-[2-(3-methylphenyl)ethyl-propylamino]ethyl]-2-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

2-(4-amino-3-nitrophenyl)ethyl-tert-butylcarbamic acid
CID 162367907
2-nitro-4-[[propan-2-yl(propyl)amino]methyl]aniline
CID 62183436
2-nitro-4-N,4-N-dipropylbenzene-1,4-diamine
CID 154940241
2-[(4-amino-3-nitrophenyl)methyl-butylamino]acetamide
CID 62184585
(4-amino-3-nitrophenyl)methanethiol
CID 21319287
ethyl 2-(4-amino-3-nitrophenyl)acetate
CID 23450314
1-N-[2-(3-methylphenyl)ethyl]-4-nitrobenzene-1,2-diamine
CID 62506976
4-(butoxymethyl)-2-nitroaniline
CID 62195712
4-[(3-ethoxyphenoxy)methyl]-2-nitroaniline
CID 62335610
(4-amino-3-nitrophenyl)methanesulfonic acid
CID 24827729
2-aminoethanol;4-methyl-2-nitroaniline
CID 22061887
N-[(4-hydrazinyl-3-nitrophenyl)methyl]-N-propylpropan-1-amine
CID 55051188

Frequently Asked Questions

What is the IUPAC name of 4-[2-[2-(3-methylphenyl)ethyl-propylamino]ethyl]-2-nitroaniline?
The IUPAC name of 4-[2-[2-(3-methylphenyl)ethyl-propylamino]ethyl]-2-nitroaniline (CID 10831111) is 4-[2-[2-(3-methylphenyl)ethyl-propylamino]ethyl]-2-nitroaniline.
What is the SMILES notation for 4-[2-[2-(3-methylphenyl)ethyl-propylamino]ethyl]-2-nitroaniline?
The canonical SMILES for 4-[2-[2-(3-methylphenyl)ethyl-propylamino]ethyl]-2-nitroaniline is CCCN(CCc1cccc(C)c1)CCc1ccc(N)c([N+](=O)[O-])c1.
What is the InChIKey of 4-[2-[2-(3-methylphenyl)ethyl-propylamino]ethyl]-2-nitroaniline?
The InChIKey is ALWUWONLOAODFT-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H27N3O2/c1-3-11-22(12-9-17-6-4-5-16(2)14-17)13-10-18-7-8-19(21)20(15-18)23(24)25/h4-8,14-15H,3,9-13,21H2,1-2H3.
What are the key properties of 4-[2-[2-(3-methylphenyl)ethyl-propylamino]ethyl]-2-nitroaniline?
4-[2-[2-(3-methylphenyl)ethyl-propylamino]ethyl]-2-nitroaniline has a molecular weight of 341.46 g/mol, XLogP of 3.98, 9 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-[2-(3-methylphenyl)ethyl-propylamino]ethyl]-2-nitroaniline is sourced from PubChem (CID 10831111), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).