2,2-dimethyl-N-[(Z)-4-methylpent-2-en-3-yl]but-3-en-1-imine

C12H21N — CID 142544787

IUPAC2,2-dimethyl-N-[(Z)-4-methylpent-2-en-3-yl]but-3-en-1-imine
SMILESC=CC(C)(C)/C=N/C(=C\C)C(C)C
InChIInChI=1S/C12H21N/c1-7-11(10(3)4)13-9-12(5,6)8-2/h7-10H,2H2,1,3-6H3/b11-7-,13-9+
InChIKeyXKITUDZSKPEZEB-ZKEZPVCDSA-N
MW179.31 g/mol
LogP3.83
Rot. Bonds4

About 2,2-dimethyl-N-[(Z)-4-methylpent-2-en-3-yl]but-3-en-1-imine

2,2-dimethyl-N-[(Z)-4-methylpent-2-en-3-yl]but-3-en-1-imine (PubChem CID 142544787) has the molecular formula C12H21N and a molecular weight of 179.31 g/mol. Its IUPAC name is 2,2-dimethyl-N-[(Z)-4-methylpent-2-en-3-yl]but-3-en-1-imine.

Molecular Properties

Compound Name2,2-dimethyl-N-[(Z)-4-methylpent-2-en-3-yl]but-3-en-1-imine
PubChem CID142544787
Molecular FormulaC12H21N
Molecular Weight179.31 g/mol
Exact Mass179.17
IUPAC Name2,2-dimethyl-N-[(Z)-4-methylpent-2-en-3-yl]but-3-en-1-imine
SMILESC=CC(C)(C)/C=N/C(=C\C)C(C)C
InChIInChI=1S/C12H21N/c1-7-11(10(3)4)13-9-12(5,6)8-2/h7-10H,2H2,1,3-6H3/b11-7-,13-9+
InChIKeyXKITUDZSKPEZEB-ZKEZPVCDSA-N
XLogP3.83
TPSA12.36 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500179.31
LogP ≤ 53.83
H-Bond Donors ≤ 50
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 2,2-dimethyl-N-[(Z)-4-methylpent-2-en-3-yl]but-3-en-1-imine?
The IUPAC name of 2,2-dimethyl-N-[(Z)-4-methylpent-2-en-3-yl]but-3-en-1-imine (CID 142544787) is 2,2-dimethyl-N-[(Z)-4-methylpent-2-en-3-yl]but-3-en-1-imine.
What is the SMILES notation for 2,2-dimethyl-N-[(Z)-4-methylpent-2-en-3-yl]but-3-en-1-imine?
The canonical SMILES for 2,2-dimethyl-N-[(Z)-4-methylpent-2-en-3-yl]but-3-en-1-imine is C=CC(C)(C)/C=N/C(=C\C)C(C)C.
What is the InChIKey of 2,2-dimethyl-N-[(Z)-4-methylpent-2-en-3-yl]but-3-en-1-imine?
The InChIKey is XKITUDZSKPEZEB-ZKEZPVCDSA-N. The full InChI is InChI=1S/C12H21N/c1-7-11(10(3)4)13-9-12(5,6)8-2/h7-10H,2H2,1,3-6H3/b11-7-,13-9+.
What are the key properties of 2,2-dimethyl-N-[(Z)-4-methylpent-2-en-3-yl]but-3-en-1-imine?
2,2-dimethyl-N-[(Z)-4-methylpent-2-en-3-yl]but-3-en-1-imine has a molecular weight of 179.31 g/mol, XLogP of 3.83, 4 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2-dimethyl-N-[(Z)-4-methylpent-2-en-3-yl]but-3-en-1-imine is sourced from PubChem (CID 142544787), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).