N,4-diethyloct-1-yn-3-amine

C12H23N — CID 104995536

IUPACN,4-diethyloct-1-yn-3-amine
SMILESC#CC(NCC)C(CC)CCCC
InChIInChI=1S/C12H23N/c1-5-9-10-11(6-2)12(7-3)13-8-4/h3,11-13H,5-6,8-10H2,1-2,4H3
InChIKeyFYPJGAUBQUXNHD-UHFFFAOYSA-N
MW181.32 g/mol
LogP2.81
Rot. Bonds7

About N,4-diethyloct-1-yn-3-amine

N,4-diethyloct-1-yn-3-amine (PubChem CID 104995536) has the molecular formula C12H23N and a molecular weight of 181.32 g/mol. Its IUPAC name is N,4-diethyloct-1-yn-3-amine.

Molecular Properties

Compound NameN,4-diethyloct-1-yn-3-amine
PubChem CID104995536
Molecular FormulaC12H23N
Molecular Weight181.32 g/mol
Exact Mass181.18
IUPAC NameN,4-diethyloct-1-yn-3-amine
SMILESC#CC(NCC)C(CC)CCCC
InChIInChI=1S/C12H23N/c1-5-9-10-11(6-2)12(7-3)13-8-4/h3,11-13H,5-6,8-10H2,1-2,4H3
InChIKeyFYPJGAUBQUXNHD-UHFFFAOYSA-N
XLogP2.81
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds7
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500181.32
LogP ≤ 52.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

N,5-diethylnonan-4-amine
CID 83051951
2-pent-1-yn-3-ylhexan-1-ol
CID 123964878
N,5-diethylpentadecan-6-amine
CID 115831438
N,4-diethyloct-1-en-3-amine
CID 105000765
5,7-diethylundecan-6-ol
CID 89253066
5-ethyl-N-methylnon-1-yn-4-amine
CID 114977340
4,5-diethylnonane
CID 21188862
3-ethylheptan-2-amine
CID 61000696
3-(dibromomethyl)heptane
CID 87164380
5,6-diethyldodecane
CID 90761715
3-ethyl-2-heptan-3-ylheptan-1-ol
CID 170847817
4-ethyl-2-(ethylamino)octan-1-ol
CID 174812518

Frequently Asked Questions

What is the IUPAC name of N,4-diethyloct-1-yn-3-amine?
The IUPAC name of N,4-diethyloct-1-yn-3-amine (CID 104995536) is N,4-diethyloct-1-yn-3-amine.
What is the SMILES notation for N,4-diethyloct-1-yn-3-amine?
The canonical SMILES for N,4-diethyloct-1-yn-3-amine is C#CC(NCC)C(CC)CCCC.
What is the InChIKey of N,4-diethyloct-1-yn-3-amine?
The InChIKey is FYPJGAUBQUXNHD-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H23N/c1-5-9-10-11(6-2)12(7-3)13-8-4/h3,11-13H,5-6,8-10H2,1-2,4H3.
What are the key properties of N,4-diethyloct-1-yn-3-amine?
N,4-diethyloct-1-yn-3-amine has a molecular weight of 181.32 g/mol, XLogP of 2.81, 7 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for N,4-diethyloct-1-yn-3-amine is sourced from PubChem (CID 104995536), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).