3-methyl-N-(2-methylcyclopenta-1,3-dien-1-yl)butan-2-imine

C11H17N — CID 167102371

IUPAC3-methyl-N-(2-methylcyclopenta-1,3-dien-1-yl)butan-2-imine
SMILESCC1=C(/N=C(\C)C(C)C)CC=C1
InChIInChI=1S/C11H17N/c1-8(2)10(4)12-11-7-5-6-9(11)3/h5-6,8H,7H2,1-4H3/b12-10+
InChIKeyFLXAWBSKVBIQEP-ZRDIBKRKSA-N
MW163.26 g/mol
LogP3.34
Rot. Bonds2

About 3-methyl-N-(2-methylcyclopenta-1,3-dien-1-yl)butan-2-imine

3-methyl-N-(2-methylcyclopenta-1,3-dien-1-yl)butan-2-imine (PubChem CID 167102371) has the molecular formula C11H17N and a molecular weight of 163.26 g/mol. Its IUPAC name is 3-methyl-N-(2-methylcyclopenta-1,3-dien-1-yl)butan-2-imine.

Molecular Properties

Compound Name3-methyl-N-(2-methylcyclopenta-1,3-dien-1-yl)butan-2-imine
PubChem CID167102371
Molecular FormulaC11H17N
Molecular Weight163.26 g/mol
Exact Mass163.14
IUPAC Name3-methyl-N-(2-methylcyclopenta-1,3-dien-1-yl)butan-2-imine
SMILESCC1=C(/N=C(\C)C(C)C)CC=C1
InChIInChI=1S/C11H17N/c1-8(2)10(4)12-11-7-5-6-9(11)3/h5-6,8H,7H2,1-4H3/b12-10+
InChIKeyFLXAWBSKVBIQEP-ZRDIBKRKSA-N
XLogP3.34
TPSA12.36 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500163.26
LogP ≤ 53.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-methyl-N-(2-methylcyclopenta-1,3-dien-1-yl)butan-2-imine?
The IUPAC name of 3-methyl-N-(2-methylcyclopenta-1,3-dien-1-yl)butan-2-imine (CID 167102371) is 3-methyl-N-(2-methylcyclopenta-1,3-dien-1-yl)butan-2-imine.
What is the SMILES notation for 3-methyl-N-(2-methylcyclopenta-1,3-dien-1-yl)butan-2-imine?
The canonical SMILES for 3-methyl-N-(2-methylcyclopenta-1,3-dien-1-yl)butan-2-imine is CC1=C(/N=C(\C)C(C)C)CC=C1.
What is the InChIKey of 3-methyl-N-(2-methylcyclopenta-1,3-dien-1-yl)butan-2-imine?
The InChIKey is FLXAWBSKVBIQEP-ZRDIBKRKSA-N. The full InChI is InChI=1S/C11H17N/c1-8(2)10(4)12-11-7-5-6-9(11)3/h5-6,8H,7H2,1-4H3/b12-10+.
What are the key properties of 3-methyl-N-(2-methylcyclopenta-1,3-dien-1-yl)butan-2-imine?
3-methyl-N-(2-methylcyclopenta-1,3-dien-1-yl)butan-2-imine has a molecular weight of 163.26 g/mol, XLogP of 3.34, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-N-(2-methylcyclopenta-1,3-dien-1-yl)butan-2-imine is sourced from PubChem (CID 167102371), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).