(Z)-N-(methylideneamino)-N-(2-methylpropyl)-2-propan-2-ylbut-1-en-3-yn-1-amine

C12H20N2 — CID 169244534

IUPAC(Z)-N-(methylideneamino)-N-(2-methylpropyl)-2-propan-2-ylbut-1-en-3-yn-1-amine
SMILESC#C/C(=C\N(CC(C)C)N=C)C(C)C
InChIInChI=1S/C12H20N2/c1-7-12(11(4)5)9-14(13-6)8-10(2)3/h1,9-11H,6,8H2,2-5H3/b12-9+
InChIKeyKNRKAVIXMZRRQO-FMIVXFBMSA-N
MW192.31 g/mol
LogP2.73
Rot. Bonds5

About (Z)-N-(methylideneamino)-N-(2-methylpropyl)-2-propan-2-ylbut-1-en-3-yn-1-amine

(Z)-N-(methylideneamino)-N-(2-methylpropyl)-2-propan-2-ylbut-1-en-3-yn-1-amine (PubChem CID 169244534) has the molecular formula C12H20N2 and a molecular weight of 192.31 g/mol. Its IUPAC name is (Z)-N-(methylideneamino)-N-(2-methylpropyl)-2-propan-2-ylbut-1-en-3-yn-1-amine.

Molecular Properties

Compound Name(Z)-N-(methylideneamino)-N-(2-methylpropyl)-2-propan-2-ylbut-1-en-3-yn-1-amine
PubChem CID169244534
Molecular FormulaC12H20N2
Molecular Weight192.31 g/mol
Exact Mass192.16
IUPAC Name(Z)-N-(methylideneamino)-N-(2-methylpropyl)-2-propan-2-ylbut-1-en-3-yn-1-amine
SMILESC#C/C(=C\N(CC(C)C)N=C)C(C)C
InChIInChI=1S/C12H20N2/c1-7-12(11(4)5)9-14(13-6)8-10(2)3/h1,9-11H,6,8H2,2-5H3/b12-9+
InChIKeyKNRKAVIXMZRRQO-FMIVXFBMSA-N
XLogP2.73
TPSA15.60 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500192.31
LogP ≤ 52.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (Z)-N-(methylideneamino)-N-(2-methylpropyl)-2-propan-2-ylbut-1-en-3-yn-1-amine?
The IUPAC name of (Z)-N-(methylideneamino)-N-(2-methylpropyl)-2-propan-2-ylbut-1-en-3-yn-1-amine (CID 169244534) is (Z)-N-(methylideneamino)-N-(2-methylpropyl)-2-propan-2-ylbut-1-en-3-yn-1-amine.
What is the SMILES notation for (Z)-N-(methylideneamino)-N-(2-methylpropyl)-2-propan-2-ylbut-1-en-3-yn-1-amine?
The canonical SMILES for (Z)-N-(methylideneamino)-N-(2-methylpropyl)-2-propan-2-ylbut-1-en-3-yn-1-amine is C#C/C(=C\N(CC(C)C)N=C)C(C)C.
What is the InChIKey of (Z)-N-(methylideneamino)-N-(2-methylpropyl)-2-propan-2-ylbut-1-en-3-yn-1-amine?
The InChIKey is KNRKAVIXMZRRQO-FMIVXFBMSA-N. The full InChI is InChI=1S/C12H20N2/c1-7-12(11(4)5)9-14(13-6)8-10(2)3/h1,9-11H,6,8H2,2-5H3/b12-9+.
What are the key properties of (Z)-N-(methylideneamino)-N-(2-methylpropyl)-2-propan-2-ylbut-1-en-3-yn-1-amine?
(Z)-N-(methylideneamino)-N-(2-methylpropyl)-2-propan-2-ylbut-1-en-3-yn-1-amine has a molecular weight of 192.31 g/mol, XLogP of 2.73, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-N-(methylideneamino)-N-(2-methylpropyl)-2-propan-2-ylbut-1-en-3-yn-1-amine is sourced from PubChem (CID 169244534), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).