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

C11H22N2 — CID 88867292

IUPACN-buta-1,3-dien-2-yl-N',N'-diethylpropane-1,3-diamine
SMILESC=CC(=C)NCCCN(CC)CC
InChIInChI=1S/C11H22N2/c1-5-11(4)12-9-8-10-13(6-2)7-3/h5,12H,1,4,6-10H2,2-3H3
InChIKeyCWMMCTQGJNZCRT-UHFFFAOYSA-N
MW182.31 g/mol
LogP2.01
Rot. Bonds8

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

N-buta-1,3-dien-2-yl-N',N'-diethylpropane-1,3-diamine (PubChem CID 88867292) has the molecular formula C11H22N2 and a molecular weight of 182.31 g/mol. Its IUPAC name is N-buta-1,3-dien-2-yl-N',N'-diethylpropane-1,3-diamine.

Molecular Properties

Compound NameN-buta-1,3-dien-2-yl-N',N'-diethylpropane-1,3-diamine
PubChem CID88867292
Molecular FormulaC11H22N2
Molecular Weight182.31 g/mol
Exact Mass182.18
IUPAC NameN-buta-1,3-dien-2-yl-N',N'-diethylpropane-1,3-diamine
SMILESC=CC(=C)NCCCN(CC)CC
InChIInChI=1S/C11H22N2/c1-5-11(4)12-9-8-10-13(6-2)7-3/h5,12H,1,4,6-10H2,2-3H3
InChIKeyCWMMCTQGJNZCRT-UHFFFAOYSA-N
XLogP2.01
TPSA15.27 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500182.31
LogP ≤ 52.01
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'}

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Frequently Asked Questions

What is the IUPAC name of N-buta-1,3-dien-2-yl-N',N'-diethylpropane-1,3-diamine?
The IUPAC name of N-buta-1,3-dien-2-yl-N',N'-diethylpropane-1,3-diamine (CID 88867292) is N-buta-1,3-dien-2-yl-N',N'-diethylpropane-1,3-diamine.
What is the SMILES notation for N-buta-1,3-dien-2-yl-N',N'-diethylpropane-1,3-diamine?
The canonical SMILES for N-buta-1,3-dien-2-yl-N',N'-diethylpropane-1,3-diamine is C=CC(=C)NCCCN(CC)CC.
What is the InChIKey of N-buta-1,3-dien-2-yl-N',N'-diethylpropane-1,3-diamine?
The InChIKey is CWMMCTQGJNZCRT-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H22N2/c1-5-11(4)12-9-8-10-13(6-2)7-3/h5,12H,1,4,6-10H2,2-3H3.
What are the key properties of N-buta-1,3-dien-2-yl-N',N'-diethylpropane-1,3-diamine?
N-buta-1,3-dien-2-yl-N',N'-diethylpropane-1,3-diamine has a molecular weight of 182.31 g/mol, XLogP of 2.01, 8 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'-diethylpropane-1,3-diamine is sourced from PubChem (CID 88867292), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).