N-buta-1,3-dien-2-yl-N',N'-dimethylpropane-1,3-diamine

C9H18N2 — CID 88914723

IUPACN-buta-1,3-dien-2-yl-N',N'-dimethylpropane-1,3-diamine
SMILESC=CC(=C)NCCCN(C)C
InChIInChI=1S/C9H18N2/c1-5-9(2)10-7-6-8-11(3)4/h5,10H,1-2,6-8H2,3-4H3
InChIKeyCXDFEJXGMQLSMH-UHFFFAOYSA-N
MW154.26 g/mol
LogP1.23
Rot. Bonds6

About N-buta-1,3-dien-2-yl-N',N'-dimethylpropane-1,3-diamine

N-buta-1,3-dien-2-yl-N',N'-dimethylpropane-1,3-diamine (PubChem CID 88914723) has the molecular formula C9H18N2 and a molecular weight of 154.26 g/mol. Its IUPAC name is N-buta-1,3-dien-2-yl-N',N'-dimethylpropane-1,3-diamine.

Molecular Properties

Compound NameN-buta-1,3-dien-2-yl-N',N'-dimethylpropane-1,3-diamine
PubChem CID88914723
Molecular FormulaC9H18N2
Molecular Weight154.26 g/mol
Exact Mass154.15
IUPAC NameN-buta-1,3-dien-2-yl-N',N'-dimethylpropane-1,3-diamine
SMILESC=CC(=C)NCCCN(C)C
InChIInChI=1S/C9H18N2/c1-5-9(2)10-7-6-8-11(3)4/h5,10H,1-2,6-8H2,3-4H3
InChIKeyCXDFEJXGMQLSMH-UHFFFAOYSA-N
XLogP1.23
TPSA15.27 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500154.26
LogP ≤ 51.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze N-buta-1,3-dien-2-yl-N',N'-dimethylpropane-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 N-buta-1,3-dien-2-yl-N',N'-dimethylpropane-1,3-diamine?
The IUPAC name of N-buta-1,3-dien-2-yl-N',N'-dimethylpropane-1,3-diamine (CID 88914723) is N-buta-1,3-dien-2-yl-N',N'-dimethylpropane-1,3-diamine.
What is the SMILES notation for N-buta-1,3-dien-2-yl-N',N'-dimethylpropane-1,3-diamine?
The canonical SMILES for N-buta-1,3-dien-2-yl-N',N'-dimethylpropane-1,3-diamine is C=CC(=C)NCCCN(C)C.
What is the InChIKey of N-buta-1,3-dien-2-yl-N',N'-dimethylpropane-1,3-diamine?
The InChIKey is CXDFEJXGMQLSMH-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H18N2/c1-5-9(2)10-7-6-8-11(3)4/h5,10H,1-2,6-8H2,3-4H3.
What are the key properties of N-buta-1,3-dien-2-yl-N',N'-dimethylpropane-1,3-diamine?
N-buta-1,3-dien-2-yl-N',N'-dimethylpropane-1,3-diamine has a molecular weight of 154.26 g/mol, XLogP of 1.23, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-buta-1,3-dien-2-yl-N',N'-dimethylpropane-1,3-diamine is sourced from PubChem (CID 88914723), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).