3-N-methyl-3-N-phthalazin-1-ylbutane-1,3-diamine

C13H18N4 — CID 63225812

IUPAC3-N-methyl-3-N-phthalazin-1-ylbutane-1,3-diamine
SMILESCC(CCN)N(C)c1nncc2ccccc12
InChIInChI=1S/C13H18N4/c1-10(7-8-14)17(2)13-12-6-4-3-5-11(12)9-15-16-13/h3-6,9-10H,7-8,14H2,1-2H3
InChIKeyQXUSTLKIEGKXTB-UHFFFAOYSA-N
MW230.31 g/mol
LogP1.80
Rot. Bonds4

About 3-N-methyl-3-N-phthalazin-1-ylbutane-1,3-diamine

3-N-methyl-3-N-phthalazin-1-ylbutane-1,3-diamine (PubChem CID 63225812) has the molecular formula C13H18N4 and a molecular weight of 230.31 g/mol. Its IUPAC name is 3-N-methyl-3-N-phthalazin-1-ylbutane-1,3-diamine.

Molecular Properties

Compound Name3-N-methyl-3-N-phthalazin-1-ylbutane-1,3-diamine
PubChem CID63225812
Molecular FormulaC13H18N4
Molecular Weight230.31 g/mol
Exact Mass230.15
IUPAC Name3-N-methyl-3-N-phthalazin-1-ylbutane-1,3-diamine
SMILESCC(CCN)N(C)c1nncc2ccccc12
InChIInChI=1S/C13H18N4/c1-10(7-8-14)17(2)13-12-6-4-3-5-11(12)9-15-16-13/h3-6,9-10H,7-8,14H2,1-2H3
InChIKeyQXUSTLKIEGKXTB-UHFFFAOYSA-N
XLogP1.80
TPSA55.04 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500230.31
LogP ≤ 51.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 3-N-methyl-3-N-phthalazin-1-ylbutane-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

Frequently Asked Questions

What is the IUPAC name of 3-N-methyl-3-N-phthalazin-1-ylbutane-1,3-diamine?
The IUPAC name of 3-N-methyl-3-N-phthalazin-1-ylbutane-1,3-diamine (CID 63225812) is 3-N-methyl-3-N-phthalazin-1-ylbutane-1,3-diamine.
What is the SMILES notation for 3-N-methyl-3-N-phthalazin-1-ylbutane-1,3-diamine?
The canonical SMILES for 3-N-methyl-3-N-phthalazin-1-ylbutane-1,3-diamine is CC(CCN)N(C)c1nncc2ccccc12.
What is the InChIKey of 3-N-methyl-3-N-phthalazin-1-ylbutane-1,3-diamine?
The InChIKey is QXUSTLKIEGKXTB-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18N4/c1-10(7-8-14)17(2)13-12-6-4-3-5-11(12)9-15-16-13/h3-6,9-10H,7-8,14H2,1-2H3.
What are the key properties of 3-N-methyl-3-N-phthalazin-1-ylbutane-1,3-diamine?
3-N-methyl-3-N-phthalazin-1-ylbutane-1,3-diamine has a molecular weight of 230.31 g/mol, XLogP of 1.80, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-N-methyl-3-N-phthalazin-1-ylbutane-1,3-diamine is sourced from PubChem (CID 63225812), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).