(2E)-2-(1-aminoethyl)-5-methylhexa-2,4-dienenitrile

C9H14N2 — CID 129033463

IUPAC(2E)-2-(1-aminoethyl)-5-methylhexa-2,4-dienenitrile
SMILESCC(C)=C/C=C(/C#N)C(C)N
InChIInChI=1S/C9H14N2/c1-7(2)4-5-9(6-10)8(3)11/h4-5,8H,11H2,1-3H3/b9-5-
InChIKeyPCVCMXAZWBPURO-UITAMQMPSA-N
MW150.22 g/mol
LogP1.75
Rot. Bonds2

About (2E)-2-(1-aminoethyl)-5-methylhexa-2,4-dienenitrile

(2E)-2-(1-aminoethyl)-5-methylhexa-2,4-dienenitrile (PubChem CID 129033463) has the molecular formula C9H14N2 and a molecular weight of 150.22 g/mol. Its IUPAC name is (2E)-2-(1-aminoethyl)-5-methylhexa-2,4-dienenitrile.

Molecular Properties

Compound Name(2E)-2-(1-aminoethyl)-5-methylhexa-2,4-dienenitrile
PubChem CID129033463
Molecular FormulaC9H14N2
Molecular Weight150.22 g/mol
Exact Mass150.12
IUPAC Name(2E)-2-(1-aminoethyl)-5-methylhexa-2,4-dienenitrile
SMILESCC(C)=C/C=C(/C#N)C(C)N
InChIInChI=1S/C9H14N2/c1-7(2)4-5-9(6-10)8(3)11/h4-5,8H,11H2,1-3H3/b9-5-
InChIKeyPCVCMXAZWBPURO-UITAMQMPSA-N
XLogP1.75
TPSA49.81 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500150.22
LogP ≤ 51.75
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

(2Z,4E)-5,9-dimethyl-2-propan-2-yldeca-2,4,8-trienenitrile
CID 11830898
(2E,4Z)-2-propan-2-ylhexa-2,4-dienenitrile
CID 147215892
(E)-2-propan-2-ylbut-2-enenitrile
CID 145155046
(2E)-5-methyl-2-prop-1-en-2-ylhexa-2,4-dienenitrile
CID 89181055
methyl 4-amino-2-cyano-3-methylpent-2-enoate
CID 173446909
5-amino-2-methyl-3,4-dioxohexanenitrile
CID 174439405
1-(3-methylbut-2-enylidene-λ3-iodanyl)ethanamine
CID 163780323
cyanomethyl (2S)-2-[[(2E)-2,5-dimethylhexa-2,4-dienoxy]carbonylamino]propanoate
CID 135300638
2-amino-N-cyanopropanamide
CID 79205051
acetyl (2R)-2-aminopropanoate
CID 11829476
acetic acid;(2S)-2-aminopropanoic acid
CID 87112640
acetic acid;(2S)-2-aminopropanoic acid
CID 87950802

Frequently Asked Questions

What is the IUPAC name of (2E)-2-(1-aminoethyl)-5-methylhexa-2,4-dienenitrile?
The IUPAC name of (2E)-2-(1-aminoethyl)-5-methylhexa-2,4-dienenitrile (CID 129033463) is (2E)-2-(1-aminoethyl)-5-methylhexa-2,4-dienenitrile.
What is the SMILES notation for (2E)-2-(1-aminoethyl)-5-methylhexa-2,4-dienenitrile?
The canonical SMILES for (2E)-2-(1-aminoethyl)-5-methylhexa-2,4-dienenitrile is CC(C)=C/C=C(/C#N)C(C)N.
What is the InChIKey of (2E)-2-(1-aminoethyl)-5-methylhexa-2,4-dienenitrile?
The InChIKey is PCVCMXAZWBPURO-UITAMQMPSA-N. The full InChI is InChI=1S/C9H14N2/c1-7(2)4-5-9(6-10)8(3)11/h4-5,8H,11H2,1-3H3/b9-5-.
What are the key properties of (2E)-2-(1-aminoethyl)-5-methylhexa-2,4-dienenitrile?
(2E)-2-(1-aminoethyl)-5-methylhexa-2,4-dienenitrile has a molecular weight of 150.22 g/mol, XLogP of 1.75, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2E)-2-(1-aminoethyl)-5-methylhexa-2,4-dienenitrile is sourced from PubChem (CID 129033463), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).