(E)-2-[[di(propan-2-yl)amino]methyl]but-2-enenitrile

C11H20N2 — CID 10631235

IUPAC(E)-2-[[di(propan-2-yl)amino]methyl]but-2-enenitrile
SMILESC/C=C(/C#N)CN(C(C)C)C(C)C
InChIInChI=1S/C11H20N2/c1-6-11(7-12)8-13(9(2)3)10(4)5/h6,9-10H,8H2,1-5H3/b11-6-
InChIKeyCBZVPOKZSHEQLC-WDZFZDKYSA-N
MW180.29 g/mol
LogP2.58
Rot. Bonds4

About (E)-2-[[di(propan-2-yl)amino]methyl]but-2-enenitrile

(E)-2-[[di(propan-2-yl)amino]methyl]but-2-enenitrile (PubChem CID 10631235) has the molecular formula C11H20N2 and a molecular weight of 180.29 g/mol. Its IUPAC name is (E)-2-[[di(propan-2-yl)amino]methyl]but-2-enenitrile.

Molecular Properties

Compound Name(E)-2-[[di(propan-2-yl)amino]methyl]but-2-enenitrile
PubChem CID10631235
Molecular FormulaC11H20N2
Molecular Weight180.29 g/mol
Exact Mass180.16
IUPAC Name(E)-2-[[di(propan-2-yl)amino]methyl]but-2-enenitrile
SMILESC/C=C(/C#N)CN(C(C)C)C(C)C
InChIInChI=1S/C11H20N2/c1-6-11(7-12)8-13(9(2)3)10(4)5/h6,9-10H,8H2,1-5H3/b11-6-
InChIKeyCBZVPOKZSHEQLC-WDZFZDKYSA-N
XLogP2.58
TPSA27.03 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500180.29
LogP ≤ 52.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

(Z)-2-(sulfanylmethyl)but-2-enenitrile
CID 126728180
(E)-3-cyanopent-3-enoyl chloride
CID 141466251
2-methylidene-N,N-di(propan-2-yl)but-3-en-1-amine
CID 14644963
potassium (E)-4-methyl-2-(2-oxoethyl)pent-2-enenitrile
CID 21353127
2-[di(propan-2-yl)amino]ethanedithioic acid
CID 523462
methyl 3-cyano-5-methylhex-3-enoate
CID 86590216
ethanol;N-ethyl-N-propan-2-ylpropan-2-amine;hydrate
CID 87772214
(E)-2-propan-2-ylbut-2-enenitrile
CID 145155046
2-[di(propan-2-yl)amino]-N'-hydroxyethanimidamide
CID 77044960
2-[2-(methoxymethoxy)ethyl]but-2-enenitrile
CID 73183493
(2E,4Z)-2-methyl-4-propan-2-ylhexa-2,4-dienenitrile
CID 176677129
6-[di(propan-2-yl)amino]hexanenitrile
CID 151784240

Frequently Asked Questions

What is the IUPAC name of (E)-2-[[di(propan-2-yl)amino]methyl]but-2-enenitrile?
The IUPAC name of (E)-2-[[di(propan-2-yl)amino]methyl]but-2-enenitrile (CID 10631235) is (E)-2-[[di(propan-2-yl)amino]methyl]but-2-enenitrile.
What is the SMILES notation for (E)-2-[[di(propan-2-yl)amino]methyl]but-2-enenitrile?
The canonical SMILES for (E)-2-[[di(propan-2-yl)amino]methyl]but-2-enenitrile is C/C=C(/C#N)CN(C(C)C)C(C)C.
What is the InChIKey of (E)-2-[[di(propan-2-yl)amino]methyl]but-2-enenitrile?
The InChIKey is CBZVPOKZSHEQLC-WDZFZDKYSA-N. The full InChI is InChI=1S/C11H20N2/c1-6-11(7-12)8-13(9(2)3)10(4)5/h6,9-10H,8H2,1-5H3/b11-6-.
What are the key properties of (E)-2-[[di(propan-2-yl)amino]methyl]but-2-enenitrile?
(E)-2-[[di(propan-2-yl)amino]methyl]but-2-enenitrile has a molecular weight of 180.29 g/mol, XLogP of 2.58, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-2-[[di(propan-2-yl)amino]methyl]but-2-enenitrile is sourced from PubChem (CID 10631235), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).