4,4-dimethoxy-2-N-prop-2-ynylbutane-1,2-diamine

C9H18N2O2 — CID 66270333

IUPAC4,4-dimethoxy-2-N-prop-2-ynylbutane-1,2-diamine
SMILESC#CCNC(CN)CC(OC)OC
InChIInChI=1S/C9H18N2O2/c1-4-5-11-8(7-10)6-9(12-2)13-3/h1,8-9,11H,5-7,10H2,2-3H3
InChIKeyTWIRJBLZFZLNFC-UHFFFAOYSA-N
MW186.25 g/mol
LogP-0.45
Rot. Bonds7

About 4,4-dimethoxy-2-N-prop-2-ynylbutane-1,2-diamine

4,4-dimethoxy-2-N-prop-2-ynylbutane-1,2-diamine (PubChem CID 66270333) has the molecular formula C9H18N2O2 and a molecular weight of 186.25 g/mol. Its IUPAC name is 4,4-dimethoxy-2-N-prop-2-ynylbutane-1,2-diamine.

Molecular Properties

Compound Name4,4-dimethoxy-2-N-prop-2-ynylbutane-1,2-diamine
PubChem CID66270333
Molecular FormulaC9H18N2O2
Molecular Weight186.25 g/mol
Exact Mass186.14
IUPAC Name4,4-dimethoxy-2-N-prop-2-ynylbutane-1,2-diamine
SMILESC#CCNC(CN)CC(OC)OC
InChIInChI=1S/C9H18N2O2/c1-4-5-11-8(7-10)6-9(12-2)13-3/h1,8-9,11H,5-7,10H2,2-3H3
InChIKeyTWIRJBLZFZLNFC-UHFFFAOYSA-N
XLogP-0.45
TPSA56.51 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500186.25
LogP ≤ 5-0.45
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 4,4-dimethoxy-2-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 4,4-dimethoxy-2-N-prop-2-ynylbutane-1,2-diamine?
The IUPAC name of 4,4-dimethoxy-2-N-prop-2-ynylbutane-1,2-diamine (CID 66270333) is 4,4-dimethoxy-2-N-prop-2-ynylbutane-1,2-diamine.
What is the SMILES notation for 4,4-dimethoxy-2-N-prop-2-ynylbutane-1,2-diamine?
The canonical SMILES for 4,4-dimethoxy-2-N-prop-2-ynylbutane-1,2-diamine is C#CCNC(CN)CC(OC)OC.
What is the InChIKey of 4,4-dimethoxy-2-N-prop-2-ynylbutane-1,2-diamine?
The InChIKey is TWIRJBLZFZLNFC-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H18N2O2/c1-4-5-11-8(7-10)6-9(12-2)13-3/h1,8-9,11H,5-7,10H2,2-3H3.
What are the key properties of 4,4-dimethoxy-2-N-prop-2-ynylbutane-1,2-diamine?
4,4-dimethoxy-2-N-prop-2-ynylbutane-1,2-diamine has a molecular weight of 186.25 g/mol, XLogP of -0.45, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4,4-dimethoxy-2-N-prop-2-ynylbutane-1,2-diamine is sourced from PubChem (CID 66270333), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).