1-N,1-N-diethylhept-6-yne-1,3-diamine

C11H22N2 — CID 79087129

IUPAC1-N,1-N-diethylhept-6-yne-1,3-diamine
SMILESC#CCCC(N)CCN(CC)CC
InChIInChI=1S/C11H22N2/c1-4-7-8-11(12)9-10-13(5-2)6-3/h1,11H,5-10,12H2,2-3H3
InChIKeyURGRVTXZFZCEGS-UHFFFAOYSA-N
MW182.31 g/mol
LogP1.46
Rot. Bonds7

About 1-N,1-N-diethylhept-6-yne-1,3-diamine

1-N,1-N-diethylhept-6-yne-1,3-diamine (PubChem CID 79087129) has the molecular formula C11H22N2 and a molecular weight of 182.31 g/mol. Its IUPAC name is 1-N,1-N-diethylhept-6-yne-1,3-diamine.

Molecular Properties

Compound Name1-N,1-N-diethylhept-6-yne-1,3-diamine
PubChem CID79087129
Molecular FormulaC11H22N2
Molecular Weight182.31 g/mol
Exact Mass182.18
IUPAC Name1-N,1-N-diethylhept-6-yne-1,3-diamine
SMILESC#CCCC(N)CCN(CC)CC
InChIInChI=1S/C11H22N2/c1-4-7-8-11(12)9-10-13(5-2)6-3/h1,11H,5-10,12H2,2-3H3
InChIKeyURGRVTXZFZCEGS-UHFFFAOYSA-N
XLogP1.46
TPSA29.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500182.31
LogP ≤ 51.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-N,1-N-diethylhept-6-yne-1,3-diamine?
The IUPAC name of 1-N,1-N-diethylhept-6-yne-1,3-diamine (CID 79087129) is 1-N,1-N-diethylhept-6-yne-1,3-diamine.
What is the SMILES notation for 1-N,1-N-diethylhept-6-yne-1,3-diamine?
The canonical SMILES for 1-N,1-N-diethylhept-6-yne-1,3-diamine is C#CCCC(N)CCN(CC)CC.
What is the InChIKey of 1-N,1-N-diethylhept-6-yne-1,3-diamine?
The InChIKey is URGRVTXZFZCEGS-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H22N2/c1-4-7-8-11(12)9-10-13(5-2)6-3/h1,11H,5-10,12H2,2-3H3.
What are the key properties of 1-N,1-N-diethylhept-6-yne-1,3-diamine?
1-N,1-N-diethylhept-6-yne-1,3-diamine has a molecular weight of 182.31 g/mol, XLogP of 1.46, 7 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-N,1-N-diethylhept-6-yne-1,3-diamine is sourced from PubChem (CID 79087129), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).