2-[3-(4-aminophenyl)butan-2-yl]propane-1,3-diamine

C13H23N3 — CID 83928445

IUPAC2-[3-(4-aminophenyl)butan-2-yl]propane-1,3-diamine
SMILESCC(c1ccc(N)cc1)C(C)C(CN)CN
InChIInChI=1S/C13H23N3/c1-9(10(2)12(7-14)8-15)11-3-5-13(16)6-4-11/h3-6,9-10,12H,7-8,14-16H2,1-2H3
InChIKeyBXVZYPRTDJCMGZ-UHFFFAOYSA-N
MW221.35 g/mol
LogP1.54
Rot. Bonds5

About 2-[3-(4-aminophenyl)butan-2-yl]propane-1,3-diamine

2-[3-(4-aminophenyl)butan-2-yl]propane-1,3-diamine (PubChem CID 83928445) has the molecular formula C13H23N3 and a molecular weight of 221.35 g/mol. Its IUPAC name is 2-[3-(4-aminophenyl)butan-2-yl]propane-1,3-diamine.

Molecular Properties

Compound Name2-[3-(4-aminophenyl)butan-2-yl]propane-1,3-diamine
PubChem CID83928445
Molecular FormulaC13H23N3
Molecular Weight221.35 g/mol
Exact Mass221.19
IUPAC Name2-[3-(4-aminophenyl)butan-2-yl]propane-1,3-diamine
SMILESCC(c1ccc(N)cc1)C(C)C(CN)CN
InChIInChI=1S/C13H23N3/c1-9(10(2)12(7-14)8-15)11-3-5-13(16)6-4-11/h3-6,9-10,12H,7-8,14-16H2,1-2H3
InChIKeyBXVZYPRTDJCMGZ-UHFFFAOYSA-N
XLogP1.54
TPSA78.06 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500221.35
LogP ≤ 51.54
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

Analyze 2-[3-(4-aminophenyl)butan-2-yl]propane-1,3-diamine 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-[5-amino-4-(aminomethyl)-3-methylpentan-2-yl]phenol
CID 83930403
2-[3-(5,6,7,8-tetrahydronaphthalen-2-yl)butan-2-yl]propane-1,3-diamine
CID 83931757
2-(3-pyridin-3-ylbutan-2-yl)propane-1,3-diamine
CID 83929792
2-[1-(4-fluorophenyl)ethyl]propane-1,3-diamine
CID 83930930
1-amino-4-(4-aminophenyl)pentan-2-ol
CID 112718075
4-[(1R)-2-amino-1-fluoroethyl]aniline
CID 124660461
4-[2-[4-[3-[4-[2-(4-aminophenyl)ethyl]phenyl]pentan-2-yl]phenyl]ethyl]aniline
CID 139903287
(2S,3R)-2-(aminomethyl)-3-phenylbutan-1-ol
CID 99963418
3-amino-2-(4-aminophenyl)propan-1-ol
CID 131676348
4-(1-fluoro-2-methylpropyl)aniline
CID 83855607
4-[(3R,4R)-4-(4-aminophenyl)hexan-3-yl]aniline
CID 6990315
4-(1-amino-2-methylpropyl)aniline
CID 55283645

Frequently Asked Questions

What is the IUPAC name of 2-[3-(4-aminophenyl)butan-2-yl]propane-1,3-diamine?
The IUPAC name of 2-[3-(4-aminophenyl)butan-2-yl]propane-1,3-diamine (CID 83928445) is 2-[3-(4-aminophenyl)butan-2-yl]propane-1,3-diamine.
What is the SMILES notation for 2-[3-(4-aminophenyl)butan-2-yl]propane-1,3-diamine?
The canonical SMILES for 2-[3-(4-aminophenyl)butan-2-yl]propane-1,3-diamine is CC(c1ccc(N)cc1)C(C)C(CN)CN.
What is the InChIKey of 2-[3-(4-aminophenyl)butan-2-yl]propane-1,3-diamine?
The InChIKey is BXVZYPRTDJCMGZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H23N3/c1-9(10(2)12(7-14)8-15)11-3-5-13(16)6-4-11/h3-6,9-10,12H,7-8,14-16H2,1-2H3.
What are the key properties of 2-[3-(4-aminophenyl)butan-2-yl]propane-1,3-diamine?
2-[3-(4-aminophenyl)butan-2-yl]propane-1,3-diamine has a molecular weight of 221.35 g/mol, XLogP of 1.54, 5 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(4-aminophenyl)butan-2-yl]propane-1,3-diamine is sourced from PubChem (CID 83928445), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).