4-[2-amino-3-(4-aminophenyl)-2-methylpropyl]aniline

C16H21N3 — CID 54001373

IUPAC4-[2-amino-3-(4-aminophenyl)-2-methylpropyl]aniline
SMILESCC(N)(Cc1ccc(N)cc1)Cc1ccc(N)cc1
InChIInChI=1S/C16H21N3/c1-16(19,10-12-2-6-14(17)7-3-12)11-13-4-8-15(18)9-5-13/h2-9H,10-11,17-19H2,1H3
InChIKeyKLVZFWSBDOTNRE-UHFFFAOYSA-N
MW255.37 g/mol
LogP2.35
Rot. Bonds4

About 4-[2-amino-3-(4-aminophenyl)-2-methylpropyl]aniline

4-[2-amino-3-(4-aminophenyl)-2-methylpropyl]aniline (PubChem CID 54001373) has the molecular formula C16H21N3 and a molecular weight of 255.37 g/mol. Its IUPAC name is 4-[2-amino-3-(4-aminophenyl)-2-methylpropyl]aniline.

Molecular Properties

Compound Name4-[2-amino-3-(4-aminophenyl)-2-methylpropyl]aniline
PubChem CID54001373
Molecular FormulaC16H21N3
Molecular Weight255.37 g/mol
Exact Mass255.17
IUPAC Name4-[2-amino-3-(4-aminophenyl)-2-methylpropyl]aniline
SMILESCC(N)(Cc1ccc(N)cc1)Cc1ccc(N)cc1
InChIInChI=1S/C16H21N3/c1-16(19,10-12-2-6-14(17)7-3-12)11-13-4-8-15(18)9-5-13/h2-9H,10-11,17-19H2,1H3
InChIKeyKLVZFWSBDOTNRE-UHFFFAOYSA-N
XLogP2.35
TPSA78.06 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500255.37
LogP ≤ 52.35
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

4-[3-(4-aminophenyl)-2,2-dimethylpropyl]aniline
CID 154634123
4-[2,2-dimethyl-3-(4-methylphenyl)propyl]aniline
CID 170390648
4-(2-methoxy-2-methylpropyl)aniline
CID 91618890
1-(4-fluorophenyl)-2-methyl-3-pyridin-4-ylpropan-2-amine
CID 114833720
2-methyl-1-phenyl-3-[4-(trifluoromethyl)phenyl]propan-2-amine
CID 173297949
4-(2,2,2-trifluoroethyl)aniline
CID 14836858
4-[(4-tert-butylphenyl)methyl]aniline
CID 12587648
1-(4-iodophenyl)-3-(4-methoxyphenyl)-2-methylpropan-2-amine
CID 65477669
4-[(4-aminophenyl)methyl]aniline;4-[2-(4-aminophenyl)propan-2-yl]aniline
CID 160813980
1-(3,4-dimethylphenyl)-3-(4-fluorophenyl)-2-methylpropan-2-amine
CID 114833802
4-[[4-[(4-aminophenyl)methyl]phenyl]methyl]aniline
CID 22315939
1-(2,5-difluorophenyl)-3-(4-fluorophenyl)-2-methylpropan-2-amine
CID 114833840

Frequently Asked Questions

What is the IUPAC name of 4-[2-amino-3-(4-aminophenyl)-2-methylpropyl]aniline?
The IUPAC name of 4-[2-amino-3-(4-aminophenyl)-2-methylpropyl]aniline (CID 54001373) is 4-[2-amino-3-(4-aminophenyl)-2-methylpropyl]aniline.
What is the SMILES notation for 4-[2-amino-3-(4-aminophenyl)-2-methylpropyl]aniline?
The canonical SMILES for 4-[2-amino-3-(4-aminophenyl)-2-methylpropyl]aniline is CC(N)(Cc1ccc(N)cc1)Cc1ccc(N)cc1.
What is the InChIKey of 4-[2-amino-3-(4-aminophenyl)-2-methylpropyl]aniline?
The InChIKey is KLVZFWSBDOTNRE-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21N3/c1-16(19,10-12-2-6-14(17)7-3-12)11-13-4-8-15(18)9-5-13/h2-9H,10-11,17-19H2,1H3.
What are the key properties of 4-[2-amino-3-(4-aminophenyl)-2-methylpropyl]aniline?
4-[2-amino-3-(4-aminophenyl)-2-methylpropyl]aniline has a molecular weight of 255.37 g/mol, XLogP of 2.35, 4 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-amino-3-(4-aminophenyl)-2-methylpropyl]aniline is sourced from PubChem (CID 54001373), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).