(E)-N-ethenyl-2,2,5-trimethylhept-4-en-6-yn-3-amine

C12H19N — CID 138569160

IUPAC(E)-N-ethenyl-2,2,5-trimethylhept-4-en-6-yn-3-amine
SMILESC#C/C(C)=C/C(NC=C)C(C)(C)C
InChIInChI=1S/C12H19N/c1-7-10(3)9-11(13-8-2)12(4,5)6/h1,8-9,11,13H,2H2,3-6H3/b10-9+
InChIKeyTYCBYOSXPWCRIP-MDZDMXLPSA-N
MW177.29 g/mol
LogP2.71
Rot. Bonds3

About (E)-N-ethenyl-2,2,5-trimethylhept-4-en-6-yn-3-amine

(E)-N-ethenyl-2,2,5-trimethylhept-4-en-6-yn-3-amine (PubChem CID 138569160) has the molecular formula C12H19N and a molecular weight of 177.29 g/mol. Its IUPAC name is (E)-N-ethenyl-2,2,5-trimethylhept-4-en-6-yn-3-amine.

Molecular Properties

Compound Name(E)-N-ethenyl-2,2,5-trimethylhept-4-en-6-yn-3-amine
PubChem CID138569160
Molecular FormulaC12H19N
Molecular Weight177.29 g/mol
Exact Mass177.15
IUPAC Name(E)-N-ethenyl-2,2,5-trimethylhept-4-en-6-yn-3-amine
SMILESC#C/C(C)=C/C(NC=C)C(C)(C)C
InChIInChI=1S/C12H19N/c1-7-10(3)9-11(13-8-2)12(4,5)6/h1,8-9,11,13H,2H2,3-6H3/b10-9+
InChIKeyTYCBYOSXPWCRIP-MDZDMXLPSA-N
XLogP2.71
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500177.29
LogP ≤ 52.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Launch Full Analysis

Related Compounds

tert-butyl-dimethyl-[(3R,4R,5S,6E)-3,5,7-trimethylnona-1,6-dien-8-yn-4-yl]oxysilane
CID 11119907
(3S)-3-tert-butyl-5-methylhexa-1,4-diene
CID 59105635
(Z,3R,4S)-3-[tert-butyl(dimethyl)silyl]-6-methyl-1-trimethylsilyloct-5-en-1,7-diyn-4-ol
CID 10639459
(3Z,5Z,7E)-6-buta-1,3-dien-2-yl-8-methoxy-3-methylnona-3,5,7-trien-1-yne
CID 143326499
3-tert-butylpenta-1,4-diene
CID 12556609
(2S)-3-methylidene-N-(2-methylprop-1-enyl)pent-4-yn-2-amine
CID 174038053
1-N,1-N'-bis(ethenyl)ethane-1,1-diamine;ethane
CID 143425316
(3E)-3-tert-butylhexa-1,3,5-triene;ethane;prop-1-ene;prop-1-yne
CID 143035857
5-(2-methoxypropan-2-yloxy)-3-methylpent-3-en-1-yne
CID 54291517
tert-butyl-diphenyl-[(2E,5S,6Z)-3,5,7-trimethylnona-2,6-dien-8-ynoxy]silane
CID 11362057
(E,5R,6R,7R,8R,9S)-8-[tert-butyl(dimethyl)silyl]oxy-3,5,7,9-tetramethylundec-3-en-1-yn-6-ol
CID 10904310
N-ethenyl-1,1,1-trifluoropropan-2-amine
CID 146650829

Frequently Asked Questions

What is the IUPAC name of (E)-N-ethenyl-2,2,5-trimethylhept-4-en-6-yn-3-amine?
The IUPAC name of (E)-N-ethenyl-2,2,5-trimethylhept-4-en-6-yn-3-amine (CID 138569160) is (E)-N-ethenyl-2,2,5-trimethylhept-4-en-6-yn-3-amine.
What is the SMILES notation for (E)-N-ethenyl-2,2,5-trimethylhept-4-en-6-yn-3-amine?
The canonical SMILES for (E)-N-ethenyl-2,2,5-trimethylhept-4-en-6-yn-3-amine is C#C/C(C)=C/C(NC=C)C(C)(C)C.
What is the InChIKey of (E)-N-ethenyl-2,2,5-trimethylhept-4-en-6-yn-3-amine?
The InChIKey is TYCBYOSXPWCRIP-MDZDMXLPSA-N. The full InChI is InChI=1S/C12H19N/c1-7-10(3)9-11(13-8-2)12(4,5)6/h1,8-9,11,13H,2H2,3-6H3/b10-9+.
What are the key properties of (E)-N-ethenyl-2,2,5-trimethylhept-4-en-6-yn-3-amine?
(E)-N-ethenyl-2,2,5-trimethylhept-4-en-6-yn-3-amine has a molecular weight of 177.29 g/mol, XLogP of 2.71, 3 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-N-ethenyl-2,2,5-trimethylhept-4-en-6-yn-3-amine is sourced from PubChem (CID 138569160), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).