(3S)-3,4-dimethylpent-4-en-1-imine

C7H13N — CID 158560229

IUPAC(3S)-3,4-dimethylpent-4-en-1-imine
SMILES[H]/N=C/C[C@H](C)C(=C)C
InChIInChI=1S/C7H13N/c1-6(2)7(3)4-5-8/h5,7-8H,1,4H2,2-3H3/b8-5+/t7-/m0/s1
InChIKeyHQUFANQZPZBFNO-QAZRXNLGSA-N
MW111.19 g/mol
LogP2.24
Rot. Bonds3

About (3S)-3,4-dimethylpent-4-en-1-imine

(3S)-3,4-dimethylpent-4-en-1-imine (PubChem CID 158560229) has the molecular formula C7H13N and a molecular weight of 111.19 g/mol. Its IUPAC name is (3S)-3,4-dimethylpent-4-en-1-imine.

Molecular Properties

Compound Name(3S)-3,4-dimethylpent-4-en-1-imine
PubChem CID158560229
Molecular FormulaC7H13N
Molecular Weight111.19 g/mol
Exact Mass111.10
IUPAC Name(3S)-3,4-dimethylpent-4-en-1-imine
SMILES[H]/N=C/C[C@H](C)C(=C)C
InChIInChI=1S/C7H13N/c1-6(2)7(3)4-5-8/h5,7-8H,1,4H2,2-3H3/b8-5+/t7-/m0/s1
InChIKeyHQUFANQZPZBFNO-QAZRXNLGSA-N
XLogP2.24
TPSA23.85 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms8
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500111.19
LogP ≤ 52.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (3S)-3,4-dimethylpent-4-en-1-imine?
The IUPAC name of (3S)-3,4-dimethylpent-4-en-1-imine (CID 158560229) is (3S)-3,4-dimethylpent-4-en-1-imine.
What is the SMILES notation for (3S)-3,4-dimethylpent-4-en-1-imine?
The canonical SMILES for (3S)-3,4-dimethylpent-4-en-1-imine is [H]/N=C/C[C@H](C)C(=C)C.
What is the InChIKey of (3S)-3,4-dimethylpent-4-en-1-imine?
The InChIKey is HQUFANQZPZBFNO-QAZRXNLGSA-N. The full InChI is InChI=1S/C7H13N/c1-6(2)7(3)4-5-8/h5,7-8H,1,4H2,2-3H3/b8-5+/t7-/m0/s1.
What are the key properties of (3S)-3,4-dimethylpent-4-en-1-imine?
(3S)-3,4-dimethylpent-4-en-1-imine has a molecular weight of 111.19 g/mol, XLogP of 2.24, 3 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3,4-dimethylpent-4-en-1-imine is sourced from PubChem (CID 158560229), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).