4-[[(4-aminophenyl)methyl-propan-2-ylamino]methyl]aniline

C17H23N3 — CID 59540436

IUPAC4-[[(4-aminophenyl)methyl-propan-2-ylamino]methyl]aniline
SMILESCC(C)N(Cc1ccc(N)cc1)Cc1ccc(N)cc1
InChIInChI=1S/C17H23N3/c1-13(2)20(11-14-3-7-16(18)8-4-14)12-15-5-9-17(19)10-6-15/h3-10,13H,11-12,18-19H2,1-2H3
InChIKeyRXLLBXZUSCLISI-UHFFFAOYSA-N
MW269.39 g/mol
LogP3.26
Rot. Bonds5

About 4-[[(4-aminophenyl)methyl-propan-2-ylamino]methyl]aniline

4-[[(4-aminophenyl)methyl-propan-2-ylamino]methyl]aniline (PubChem CID 59540436) has the molecular formula C17H23N3 and a molecular weight of 269.39 g/mol. Its IUPAC name is 4-[[(4-aminophenyl)methyl-propan-2-ylamino]methyl]aniline.

Molecular Properties

Compound Name4-[[(4-aminophenyl)methyl-propan-2-ylamino]methyl]aniline
PubChem CID59540436
Molecular FormulaC17H23N3
Molecular Weight269.39 g/mol
Exact Mass269.19
IUPAC Name4-[[(4-aminophenyl)methyl-propan-2-ylamino]methyl]aniline
SMILESCC(C)N(Cc1ccc(N)cc1)Cc1ccc(N)cc1
InChIInChI=1S/C17H23N3/c1-13(2)20(11-14-3-7-16(18)8-4-14)12-15-5-9-17(19)10-6-15/h3-10,13H,11-12,18-19H2,1-2H3
InChIKeyRXLLBXZUSCLISI-UHFFFAOYSA-N
XLogP3.26
TPSA55.28 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.39
LogP ≤ 53.26
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_no_alk(40)', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}

Analyze 4-[[(4-aminophenyl)methyl-propan-2-ylamino]methyl]aniline 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

4-[[2,2-difluoroethyl(propan-2-yl)amino]methyl]aniline
CID 60921385
4-[[(5-methyl-3-pyridinyl)methyl-propan-2-ylamino]methyl]aniline
CID 102881504
4-[[propan-2-yl(2-propan-2-ylsulfonylethyl)amino]methyl]aniline
CID 106725915
4-[[(5-bromo-2-fluorophenyl)methyl-propan-2-ylamino]methyl]aniline
CID 43460126
4-[[(3-methoxy-3-methylbutyl)-propan-2-ylamino]methyl]aniline
CID 103034089
4-[[2-tert-butylsulfonylethyl(propan-2-yl)amino]methyl]aniline
CID 106725914
2-[2-[(4-aminophenyl)methyl-propan-2-ylamino]ethoxy]ethanol
CID 61071266
4-[[ethyl(pentan-2-yl)amino]methyl]aniline
CID 107891822
4-[[(4-aminophenyl)methyl-propan-2-ylamino]methyl]pyridine-2-carbonitrile
CID 63880581
4-[[(4-ethylphenyl)methyl-methylamino]methyl]aniline
CID 43587265
2-[(4-aminophenyl)methyl-propan-2-ylamino]-N-(2-methylpropyl)acetamide
CID 43460081
3-[[(4-bromophenyl)methyl-propan-2-ylamino]methyl]aniline
CID 43460270

Frequently Asked Questions

What is the IUPAC name of 4-[[(4-aminophenyl)methyl-propan-2-ylamino]methyl]aniline?
The IUPAC name of 4-[[(4-aminophenyl)methyl-propan-2-ylamino]methyl]aniline (CID 59540436) is 4-[[(4-aminophenyl)methyl-propan-2-ylamino]methyl]aniline.
What is the SMILES notation for 4-[[(4-aminophenyl)methyl-propan-2-ylamino]methyl]aniline?
The canonical SMILES for 4-[[(4-aminophenyl)methyl-propan-2-ylamino]methyl]aniline is CC(C)N(Cc1ccc(N)cc1)Cc1ccc(N)cc1.
What is the InChIKey of 4-[[(4-aminophenyl)methyl-propan-2-ylamino]methyl]aniline?
The InChIKey is RXLLBXZUSCLISI-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H23N3/c1-13(2)20(11-14-3-7-16(18)8-4-14)12-15-5-9-17(19)10-6-15/h3-10,13H,11-12,18-19H2,1-2H3.
What are the key properties of 4-[[(4-aminophenyl)methyl-propan-2-ylamino]methyl]aniline?
4-[[(4-aminophenyl)methyl-propan-2-ylamino]methyl]aniline has a molecular weight of 269.39 g/mol, XLogP of 3.26, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[(4-aminophenyl)methyl-propan-2-ylamino]methyl]aniline is sourced from PubChem (CID 59540436), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).