(Z,2E)-4-ethyl-2-ethylidene-5-(methylamino)hept-3-enenitrile

C12H20N2 — CID 167149958

IUPAC(Z,2E)-4-ethyl-2-ethylidene-5-(methylamino)hept-3-enenitrile
SMILESC/C=C(C#N)\C=C(\CC)C(CC)NC
InChIInChI=1S/C12H20N2/c1-5-10(9-13)8-11(6-2)12(7-3)14-4/h5,8,12,14H,6-7H2,1-4H3/b10-5+,11-8-
InChIKeyRXKYLJNHPVDINI-REZFLJOXSA-N
MW192.31 g/mol
LogP2.79
Rot. Bonds5

About (Z,2E)-4-ethyl-2-ethylidene-5-(methylamino)hept-3-enenitrile

(Z,2E)-4-ethyl-2-ethylidene-5-(methylamino)hept-3-enenitrile (PubChem CID 167149958) has the molecular formula C12H20N2 and a molecular weight of 192.31 g/mol. Its IUPAC name is (Z,2E)-4-ethyl-2-ethylidene-5-(methylamino)hept-3-enenitrile.

Molecular Properties

Compound Name(Z,2E)-4-ethyl-2-ethylidene-5-(methylamino)hept-3-enenitrile
PubChem CID167149958
Molecular FormulaC12H20N2
Molecular Weight192.31 g/mol
Exact Mass192.16
IUPAC Name(Z,2E)-4-ethyl-2-ethylidene-5-(methylamino)hept-3-enenitrile
SMILESC/C=C(C#N)\C=C(\CC)C(CC)NC
InChIInChI=1S/C12H20N2/c1-5-10(9-13)8-11(6-2)12(7-3)14-4/h5,8,12,14H,6-7H2,1-4H3/b10-5+,11-8-
InChIKeyRXKYLJNHPVDINI-REZFLJOXSA-N
XLogP2.79
TPSA35.82 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500192.31
LogP ≤ 52.79
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

(E,2E)-2-ethylidene-4-(methylamino)pent-3-enenitrile
CID 146318029
(E,2E)-5-amino-2-ethylidene-4-propylhept-3-enedinitrile
CID 129313240
ethane;(Z)-2-(3-methylpentan-2-ylideneamino)but-2-enenitrile
CID 176977925
ethene;(E)-4-ethenyl-N-methylhex-4-en-3-amine
CID 142152607
(Z)-5-(methylamino)hept-2-en-4-one
CID 123783043
(2E,4Z)-2-methyl-4-propan-2-ylhexa-2,4-dienenitrile
CID 176677129
(2E,3Z)-2-ethylidene-5-[ethyl(methyl)amino]-4-methylhexa-3,5-dienenitrile
CID 170720884
(2S)-2-(methylamino)butanoyl iodide
CID 163605263
ethane;2-(methylamino)butanoic acid
CID 91558033
ethene;(3E)-3-ethyl-2-N-methylhexa-3,5-diene-1,2-diamine
CID 143109979
3-imino-N,4-dimethylhexan-2-amine
CID 146640500
(2E,9Z,11Z)-N,3,11-trimethyl-9-(2-methylbutyl)trideca-2,9,11-trien-7-yn-4-amine
CID 143683516

Frequently Asked Questions

What is the IUPAC name of (Z,2E)-4-ethyl-2-ethylidene-5-(methylamino)hept-3-enenitrile?
The IUPAC name of (Z,2E)-4-ethyl-2-ethylidene-5-(methylamino)hept-3-enenitrile (CID 167149958) is (Z,2E)-4-ethyl-2-ethylidene-5-(methylamino)hept-3-enenitrile.
What is the SMILES notation for (Z,2E)-4-ethyl-2-ethylidene-5-(methylamino)hept-3-enenitrile?
The canonical SMILES for (Z,2E)-4-ethyl-2-ethylidene-5-(methylamino)hept-3-enenitrile is C/C=C(C#N)\C=C(\CC)C(CC)NC.
What is the InChIKey of (Z,2E)-4-ethyl-2-ethylidene-5-(methylamino)hept-3-enenitrile?
The InChIKey is RXKYLJNHPVDINI-REZFLJOXSA-N. The full InChI is InChI=1S/C12H20N2/c1-5-10(9-13)8-11(6-2)12(7-3)14-4/h5,8,12,14H,6-7H2,1-4H3/b10-5+,11-8-.
What are the key properties of (Z,2E)-4-ethyl-2-ethylidene-5-(methylamino)hept-3-enenitrile?
(Z,2E)-4-ethyl-2-ethylidene-5-(methylamino)hept-3-enenitrile has a molecular weight of 192.31 g/mol, XLogP of 2.79, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (Z,2E)-4-ethyl-2-ethylidene-5-(methylamino)hept-3-enenitrile is sourced from PubChem (CID 167149958), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).