(3E)-3-ethenyl-2,2,5-trimethylhexa-3,5-dien-1-amine;propane

C14H27N — CID 143577407

IUPAC(3E)-3-ethenyl-2,2,5-trimethylhexa-3,5-dien-1-amine;propane
SMILESC=C/C(=C\C(=C)C)C(C)(C)CN.CCC
InChIInChI=1S/C11H19N.C3H8/c1-6-10(7-9(2)3)11(4,5)8-12;1-3-2/h6-7H,1-2,8,12H2,3-5H3;3H2,1-2H3/b10-7+;
InChIKeyYHGQHEMGPFDYCC-HCUGZAAXSA-N
MW209.38 g/mol
LogP4.08
Rot. Bonds4

About (3E)-3-ethenyl-2,2,5-trimethylhexa-3,5-dien-1-amine;propane

(3E)-3-ethenyl-2,2,5-trimethylhexa-3,5-dien-1-amine;propane (PubChem CID 143577407) has the molecular formula C14H27N and a molecular weight of 209.38 g/mol. Its IUPAC name is (3E)-3-ethenyl-2,2,5-trimethylhexa-3,5-dien-1-amine;propane.

Molecular Properties

Compound Name(3E)-3-ethenyl-2,2,5-trimethylhexa-3,5-dien-1-amine;propane
PubChem CID143577407
Molecular FormulaC14H27N
Molecular Weight209.38 g/mol
Exact Mass209.21
IUPAC Name(3E)-3-ethenyl-2,2,5-trimethylhexa-3,5-dien-1-amine;propane
SMILESC=C/C(=C\C(=C)C)C(C)(C)CN.CCC
InChIInChI=1S/C11H19N.C3H8/c1-6-10(7-9(2)3)11(4,5)8-12;1-3-2/h6-7H,1-2,8,12H2,3-5H3;3H2,1-2H3/b10-7+;
InChIKeyYHGQHEMGPFDYCC-HCUGZAAXSA-N
XLogP4.08
TPSA26.02 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500209.38
LogP ≤ 54.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

(3E)-3-ethenyl-2,2,5-trimethylhexa-3,5-dien-1-ol
CID 143577466
4-[(3E)-3-ethenyl-2,2,5-trimethylhexa-3,5-dienyl]morpholine;propane
CID 143577434
3,3-dimethylpentane;bis(2-methylbuta-1,3-diene)
CID 160814683
(2E)-2,4-dimethylpenta-2,4-dien-1-amine
CID 126656213
2-methylbuta-1,3-diene;2-methylbut-1-ene
CID 160626231
butane;but-1-ene;2-methylprop-1-ene
CID 158176864
ethane;(2E,4E)-5-(2-methyl-1-prop-2-enoxypropan-2-yl)hepta-2,4,6-trien-3-amine
CID 143464209
(3Z)-2,5,5-trimethyl-4-methylsulfanylhepta-1,3,6-triene
CID 121222824
1-amino-2,2,6-trimethylhept-6-en-3-one
CID 114478039
(4E)-4-ethenyl-1,1,1-trifluoro-6-methylhepta-4,6-dien-3-amine
CID 142547623
(3E)-2,6-dimethyl-4-(trifluoromethyl)hepta-1,3,5-triene
CID 143951906
but-1-ene;propane;propan-2-imine
CID 142132496

Frequently Asked Questions

What is the IUPAC name of (3E)-3-ethenyl-2,2,5-trimethylhexa-3,5-dien-1-amine;propane?
The IUPAC name of (3E)-3-ethenyl-2,2,5-trimethylhexa-3,5-dien-1-amine;propane (CID 143577407) is (3E)-3-ethenyl-2,2,5-trimethylhexa-3,5-dien-1-amine;propane.
What is the SMILES notation for (3E)-3-ethenyl-2,2,5-trimethylhexa-3,5-dien-1-amine;propane?
The canonical SMILES for (3E)-3-ethenyl-2,2,5-trimethylhexa-3,5-dien-1-amine;propane is C=C/C(=C\C(=C)C)C(C)(C)CN.CCC.
What is the InChIKey of (3E)-3-ethenyl-2,2,5-trimethylhexa-3,5-dien-1-amine;propane?
The InChIKey is YHGQHEMGPFDYCC-HCUGZAAXSA-N. The full InChI is InChI=1S/C11H19N.C3H8/c1-6-10(7-9(2)3)11(4,5)8-12;1-3-2/h6-7H,1-2,8,12H2,3-5H3;3H2,1-2H3/b10-7+;.
What are the key properties of (3E)-3-ethenyl-2,2,5-trimethylhexa-3,5-dien-1-amine;propane?
(3E)-3-ethenyl-2,2,5-trimethylhexa-3,5-dien-1-amine;propane has a molecular weight of 209.38 g/mol, XLogP of 4.08, 4 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (3E)-3-ethenyl-2,2,5-trimethylhexa-3,5-dien-1-amine;propane is sourced from PubChem (CID 143577407), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).