2-methyl-1-N-prop-2-ynylbutane-1,2-diamine

C8H16N2 — CID 57090355

IUPAC2-methyl-1-N-prop-2-ynylbutane-1,2-diamine
SMILESC#CCNCC(C)(N)CC
InChIInChI=1S/C8H16N2/c1-4-6-10-7-8(3,9)5-2/h1,10H,5-7,9H2,2-3H3
InChIKeyXWFFOOYISMGULL-UHFFFAOYSA-N
MW140.23 g/mol
LogP0.34
Rot. Bonds4

About 2-methyl-1-N-prop-2-ynylbutane-1,2-diamine

2-methyl-1-N-prop-2-ynylbutane-1,2-diamine (PubChem CID 57090355) has the molecular formula C8H16N2 and a molecular weight of 140.23 g/mol. Its IUPAC name is 2-methyl-1-N-prop-2-ynylbutane-1,2-diamine.

Molecular Properties

Compound Name2-methyl-1-N-prop-2-ynylbutane-1,2-diamine
PubChem CID57090355
Molecular FormulaC8H16N2
Molecular Weight140.23 g/mol
Exact Mass140.13
IUPAC Name2-methyl-1-N-prop-2-ynylbutane-1,2-diamine
SMILESC#CCNCC(C)(N)CC
InChIInChI=1S/C8H16N2/c1-4-6-10-7-8(3,9)5-2/h1,10H,5-7,9H2,2-3H3
InChIKeyXWFFOOYISMGULL-UHFFFAOYSA-N
XLogP0.34
TPSA38.05 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500140.23
LogP ≤ 50.34
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 2-methyl-1-N-prop-2-ynylbutane-1,2-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 2-methyl-1-N-prop-2-ynylbutane-1,2-diamine?
The IUPAC name of 2-methyl-1-N-prop-2-ynylbutane-1,2-diamine (CID 57090355) is 2-methyl-1-N-prop-2-ynylbutane-1,2-diamine.
What is the SMILES notation for 2-methyl-1-N-prop-2-ynylbutane-1,2-diamine?
The canonical SMILES for 2-methyl-1-N-prop-2-ynylbutane-1,2-diamine is C#CCNCC(C)(N)CC.
What is the InChIKey of 2-methyl-1-N-prop-2-ynylbutane-1,2-diamine?
The InChIKey is XWFFOOYISMGULL-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H16N2/c1-4-6-10-7-8(3,9)5-2/h1,10H,5-7,9H2,2-3H3.
What are the key properties of 2-methyl-1-N-prop-2-ynylbutane-1,2-diamine?
2-methyl-1-N-prop-2-ynylbutane-1,2-diamine has a molecular weight of 140.23 g/mol, XLogP of 0.34, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-1-N-prop-2-ynylbutane-1,2-diamine is sourced from PubChem (CID 57090355), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).