(2Z,3E)-2-(1-aminoethylidene)-3-ethyl-4-propan-2-ylhexa-3,5-dienenitrile

C13H20N2 — CID 167254968

IUPAC(2Z,3E)-2-(1-aminoethylidene)-3-ethyl-4-propan-2-ylhexa-3,5-dienenitrile
SMILESC=C/C(=C(CC)/C(C#N)=C(\C)N)C(C)C
InChIInChI=1S/C13H20N2/c1-6-11(9(3)4)12(7-2)13(8-14)10(5)15/h6,9H,1,7,15H2,2-5H3/b12-11-,13-10+
InChIKeyALRBDLNGLXMUDO-QOLBIDBBSA-N
MW204.32 g/mol
LogP3.29
Rot. Bonds4

About (2Z,3E)-2-(1-aminoethylidene)-3-ethyl-4-propan-2-ylhexa-3,5-dienenitrile

(2Z,3E)-2-(1-aminoethylidene)-3-ethyl-4-propan-2-ylhexa-3,5-dienenitrile (PubChem CID 167254968) has the molecular formula C13H20N2 and a molecular weight of 204.32 g/mol. Its IUPAC name is (2Z,3E)-2-(1-aminoethylidene)-3-ethyl-4-propan-2-ylhexa-3,5-dienenitrile.

Molecular Properties

Compound Name(2Z,3E)-2-(1-aminoethylidene)-3-ethyl-4-propan-2-ylhexa-3,5-dienenitrile
PubChem CID167254968
Molecular FormulaC13H20N2
Molecular Weight204.32 g/mol
Exact Mass204.16
IUPAC Name(2Z,3E)-2-(1-aminoethylidene)-3-ethyl-4-propan-2-ylhexa-3,5-dienenitrile
SMILESC=C/C(=C(CC)/C(C#N)=C(\C)N)C(C)C
InChIInChI=1S/C13H20N2/c1-6-11(9(3)4)12(7-2)13(8-14)10(5)15/h6,9H,1,7,15H2,2-5H3/b12-11-,13-10+
InChIKeyALRBDLNGLXMUDO-QOLBIDBBSA-N
XLogP3.29
TPSA49.81 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500204.32
LogP ≤ 53.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

(3Z)-3,4-di(propan-2-yl)hexa-1,3,5-triene
CID 145336445
(3E,5Z,7R)-6,7-dimethylnona-1,3,5-trien-3-amine
CID 145244449
(3Z)-4-ethenyl-5-methylhepta-1,3-dien-3-amine
CID 155693335
2-(1-aminoprop-2-enylidene)propanedinitrile
CID 18620400
(3Z,5Z)-3-ethyl-5-propan-2-ylhepta-1,3,5-trien-4-amine
CID 137390509
N-[(2E)-3-propan-2-ylpenta-2,4-dien-2-yl]ethanimine
CID 126593521
(3E)-4-ethenyl-3-ethyl-5-methylhepta-1,3-diene
CID 143936258
3-amino-2-ethylbut-2-enoate
CID 71436958
2-(1-amino-2-methylpropylidene)propanedinitrile
CID 21426735
(3E,5Z)-6-amino-2,3-dimethyl-4-propan-2-ylhexa-3,5-dienenitrile;ethane
CID 165411131
1-ethyl-1-(2-methyl-3-propan-2-ylpenta-2,4-dienyl)cyclopentane
CID 123928843
1-ethyl-2-(3-propan-2-ylpenta-2,4-dien-2-yl)benzene
CID 123469974

Frequently Asked Questions

What is the IUPAC name of (2Z,3E)-2-(1-aminoethylidene)-3-ethyl-4-propan-2-ylhexa-3,5-dienenitrile?
The IUPAC name of (2Z,3E)-2-(1-aminoethylidene)-3-ethyl-4-propan-2-ylhexa-3,5-dienenitrile (CID 167254968) is (2Z,3E)-2-(1-aminoethylidene)-3-ethyl-4-propan-2-ylhexa-3,5-dienenitrile.
What is the SMILES notation for (2Z,3E)-2-(1-aminoethylidene)-3-ethyl-4-propan-2-ylhexa-3,5-dienenitrile?
The canonical SMILES for (2Z,3E)-2-(1-aminoethylidene)-3-ethyl-4-propan-2-ylhexa-3,5-dienenitrile is C=C/C(=C(CC)/C(C#N)=C(\C)N)C(C)C.
What is the InChIKey of (2Z,3E)-2-(1-aminoethylidene)-3-ethyl-4-propan-2-ylhexa-3,5-dienenitrile?
The InChIKey is ALRBDLNGLXMUDO-QOLBIDBBSA-N. The full InChI is InChI=1S/C13H20N2/c1-6-11(9(3)4)12(7-2)13(8-14)10(5)15/h6,9H,1,7,15H2,2-5H3/b12-11-,13-10+.
What are the key properties of (2Z,3E)-2-(1-aminoethylidene)-3-ethyl-4-propan-2-ylhexa-3,5-dienenitrile?
(2Z,3E)-2-(1-aminoethylidene)-3-ethyl-4-propan-2-ylhexa-3,5-dienenitrile has a molecular weight of 204.32 g/mol, XLogP of 3.29, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2Z,3E)-2-(1-aminoethylidene)-3-ethyl-4-propan-2-ylhexa-3,5-dienenitrile is sourced from PubChem (CID 167254968), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).