1-(2-amino-2,5-dimethylhexan-3-yl)-3-(2-aminopropan-2-yl)urea

C12H28N4O — CID 123336005

IUPAC1-(2-amino-2,5-dimethylhexan-3-yl)-3-(2-aminopropan-2-yl)urea
SMILESCC(C)CC(NC(=O)NC(C)(C)N)C(C)(C)N
InChIInChI=1S/C12H28N4O/c1-8(2)7-9(11(3,4)13)15-10(17)16-12(5,6)14/h8-9H,7,13-14H2,1-6H3,(H2,15,16,17)
InChIKeyAEKFDBCOPANSFL-UHFFFAOYSA-N
MW244.38 g/mol
LogP1.13
Rot. Bonds5

About 1-(2-amino-2,5-dimethylhexan-3-yl)-3-(2-aminopropan-2-yl)urea

1-(2-amino-2,5-dimethylhexan-3-yl)-3-(2-aminopropan-2-yl)urea (PubChem CID 123336005) has the molecular formula C12H28N4O and a molecular weight of 244.38 g/mol. Its IUPAC name is 1-(2-amino-2,5-dimethylhexan-3-yl)-3-(2-aminopropan-2-yl)urea.

Molecular Properties

Compound Name1-(2-amino-2,5-dimethylhexan-3-yl)-3-(2-aminopropan-2-yl)urea
PubChem CID123336005
Molecular FormulaC12H28N4O
Molecular Weight244.38 g/mol
Exact Mass244.23
IUPAC Name1-(2-amino-2,5-dimethylhexan-3-yl)-3-(2-aminopropan-2-yl)urea
SMILESCC(C)CC(NC(=O)NC(C)(C)N)C(C)(C)N
InChIInChI=1S/C12H28N4O/c1-8(2)7-9(11(3,4)13)15-10(17)16-12(5,6)14/h8-9H,7,13-14H2,1-6H3,(H2,15,16,17)
InChIKeyAEKFDBCOPANSFL-UHFFFAOYSA-N
XLogP1.13
TPSA93.17 Ų
H-Bond Donors4
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500244.38
LogP ≤ 51.13
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Analyze 1-(2-amino-2,5-dimethylhexan-3-yl)-3-(2-aminopropan-2-yl)urea with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 1-(2-amino-2,5-dimethylhexan-3-yl)-3-(2-aminopropan-2-yl)urea?
The IUPAC name of 1-(2-amino-2,5-dimethylhexan-3-yl)-3-(2-aminopropan-2-yl)urea (CID 123336005) is 1-(2-amino-2,5-dimethylhexan-3-yl)-3-(2-aminopropan-2-yl)urea.
What is the SMILES notation for 1-(2-amino-2,5-dimethylhexan-3-yl)-3-(2-aminopropan-2-yl)urea?
The canonical SMILES for 1-(2-amino-2,5-dimethylhexan-3-yl)-3-(2-aminopropan-2-yl)urea is CC(C)CC(NC(=O)NC(C)(C)N)C(C)(C)N.
What is the InChIKey of 1-(2-amino-2,5-dimethylhexan-3-yl)-3-(2-aminopropan-2-yl)urea?
The InChIKey is AEKFDBCOPANSFL-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H28N4O/c1-8(2)7-9(11(3,4)13)15-10(17)16-12(5,6)14/h8-9H,7,13-14H2,1-6H3,(H2,15,16,17).
What are the key properties of 1-(2-amino-2,5-dimethylhexan-3-yl)-3-(2-aminopropan-2-yl)urea?
1-(2-amino-2,5-dimethylhexan-3-yl)-3-(2-aminopropan-2-yl)urea has a molecular weight of 244.38 g/mol, XLogP of 1.13, 5 rotatable bonds, 4 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-amino-2,5-dimethylhexan-3-yl)-3-(2-aminopropan-2-yl)urea is sourced from PubChem (CID 123336005), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).