(E)-3-(methylamino)-3-(propan-2-ylamino)prop-2-enenitrile

C7H13N3 — CID 58973047

IUPAC(E)-3-(methylamino)-3-(propan-2-ylamino)prop-2-enenitrile
SMILESCN/C(=C\C#N)NC(C)C
InChIInChI=1S/C7H13N3/c1-6(2)10-7(9-3)4-5-8/h4,6,9-10H,1-3H3/b7-4+
InChIKeyXRSOKDYDZQZRCZ-QPJJXVBHSA-N
MW139.20 g/mol
LogP0.57
Rot. Bonds3

About (E)-3-(methylamino)-3-(propan-2-ylamino)prop-2-enenitrile

(E)-3-(methylamino)-3-(propan-2-ylamino)prop-2-enenitrile (PubChem CID 58973047) has the molecular formula C7H13N3 and a molecular weight of 139.20 g/mol. Its IUPAC name is (E)-3-(methylamino)-3-(propan-2-ylamino)prop-2-enenitrile.

Molecular Properties

Compound Name(E)-3-(methylamino)-3-(propan-2-ylamino)prop-2-enenitrile
PubChem CID58973047
Molecular FormulaC7H13N3
Molecular Weight139.20 g/mol
Exact Mass139.11
IUPAC Name(E)-3-(methylamino)-3-(propan-2-ylamino)prop-2-enenitrile
SMILESCN/C(=C\C#N)NC(C)C
InChIInChI=1S/C7H13N3/c1-6(2)10-7(9-3)4-5-8/h4,6,9-10H,1-3H3/b7-4+
InChIKeyXRSOKDYDZQZRCZ-QPJJXVBHSA-N
XLogP0.57
TPSA47.85 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500139.20
LogP ≤ 50.57
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (E)-3-(methylamino)-3-(propan-2-ylamino)prop-2-enenitrile?
The IUPAC name of (E)-3-(methylamino)-3-(propan-2-ylamino)prop-2-enenitrile (CID 58973047) is (E)-3-(methylamino)-3-(propan-2-ylamino)prop-2-enenitrile.
What is the SMILES notation for (E)-3-(methylamino)-3-(propan-2-ylamino)prop-2-enenitrile?
The canonical SMILES for (E)-3-(methylamino)-3-(propan-2-ylamino)prop-2-enenitrile is CN/C(=C\C#N)NC(C)C.
What is the InChIKey of (E)-3-(methylamino)-3-(propan-2-ylamino)prop-2-enenitrile?
The InChIKey is XRSOKDYDZQZRCZ-QPJJXVBHSA-N. The full InChI is InChI=1S/C7H13N3/c1-6(2)10-7(9-3)4-5-8/h4,6,9-10H,1-3H3/b7-4+.
What are the key properties of (E)-3-(methylamino)-3-(propan-2-ylamino)prop-2-enenitrile?
(E)-3-(methylamino)-3-(propan-2-ylamino)prop-2-enenitrile has a molecular weight of 139.20 g/mol, XLogP of 0.57, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-(methylamino)-3-(propan-2-ylamino)prop-2-enenitrile is sourced from PubChem (CID 58973047), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).