1,1-diethoxy-N-ethylhex-4-yn-2-amine

C12H23NO2 — CID 79495885

IUPAC1,1-diethoxy-N-ethylhex-4-yn-2-amine
SMILESCC#CCC(NCC)C(OCC)OCC
InChIInChI=1S/C12H23NO2/c1-5-9-10-11(13-6-2)12(14-7-3)15-8-4/h11-13H,6-8,10H2,1-4H3
InChIKeyOJTAVHPTDNFDFZ-UHFFFAOYSA-N
MW213.32 g/mol
LogP1.78
Rot. Bonds8

About 1,1-diethoxy-N-ethylhex-4-yn-2-amine

1,1-diethoxy-N-ethylhex-4-yn-2-amine (PubChem CID 79495885) has the molecular formula C12H23NO2 and a molecular weight of 213.32 g/mol. Its IUPAC name is 1,1-diethoxy-N-ethylhex-4-yn-2-amine.

Molecular Properties

Compound Name1,1-diethoxy-N-ethylhex-4-yn-2-amine
PubChem CID79495885
Molecular FormulaC12H23NO2
Molecular Weight213.32 g/mol
Exact Mass213.17
IUPAC Name1,1-diethoxy-N-ethylhex-4-yn-2-amine
SMILESCC#CCC(NCC)C(OCC)OCC
InChIInChI=1S/C12H23NO2/c1-5-9-10-11(13-6-2)12(14-7-3)15-8-4/h11-13H,6-8,10H2,1-4H3
InChIKeyOJTAVHPTDNFDFZ-UHFFFAOYSA-N
XLogP1.78
TPSA30.49 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500213.32
LogP ≤ 51.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

N-ethyl-3-methoxyoct-6-yn-4-amine
CID 116715868
2-ethoxyhept-5-yn-3-ylhydrazine
CID 105222785
3-ethoxy-N-ethyl-2,2-dimethylnon-7-yn-4-amine
CID 116725712
1,1-diethoxy-N-ethyl-6,6-dimethylheptan-2-amine
CID 114209986
1-cyclohexyl-1-ethoxy-N-propylhex-4-yn-2-amine
CID 116772502
2-methyl-N-propylhept-5-yn-3-amine
CID 62312371
1,1-diethoxyhept-5-yn-2-ol
CID 104804060
3-(4-chlorophenyl)-1,1-diethoxy-N-ethylpropan-2-amine
CID 79496291
3-ethyl-N-propyloct-6-yn-4-amine
CID 115819984
N,3-diethylnon-7-yn-4-amine
CID 105037214
1-(3-ethoxycyclobutyl)-N-ethylhex-4-yn-2-amine
CID 103168344
1-cyclobutyl-N-ethylpent-3-yn-1-amine
CID 64986404

Frequently Asked Questions

What is the IUPAC name of 1,1-diethoxy-N-ethylhex-4-yn-2-amine?
The IUPAC name of 1,1-diethoxy-N-ethylhex-4-yn-2-amine (CID 79495885) is 1,1-diethoxy-N-ethylhex-4-yn-2-amine.
What is the SMILES notation for 1,1-diethoxy-N-ethylhex-4-yn-2-amine?
The canonical SMILES for 1,1-diethoxy-N-ethylhex-4-yn-2-amine is CC#CCC(NCC)C(OCC)OCC.
What is the InChIKey of 1,1-diethoxy-N-ethylhex-4-yn-2-amine?
The InChIKey is OJTAVHPTDNFDFZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H23NO2/c1-5-9-10-11(13-6-2)12(14-7-3)15-8-4/h11-13H,6-8,10H2,1-4H3.
What are the key properties of 1,1-diethoxy-N-ethylhex-4-yn-2-amine?
1,1-diethoxy-N-ethylhex-4-yn-2-amine has a molecular weight of 213.32 g/mol, XLogP of 1.78, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1-diethoxy-N-ethylhex-4-yn-2-amine is sourced from PubChem (CID 79495885), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).