N-[(E)-3,4-dimethylpent-2-en-2-yl]butan-2-imine;ethane

C13H27N — CID 166105485

IUPACN-[(E)-3,4-dimethylpent-2-en-2-yl]butan-2-imine;ethane
SMILESCC.CC/C(C)=N/C(C)=C(\C)C(C)C
InChIInChI=1S/C11H21N.C2H6/c1-7-9(4)12-11(6)10(5)8(2)3;1-2/h8H,7H2,1-6H3;1-2H3/b11-10+,12-9+;
InChIKeyHGJHCMBHSSADKM-DRNIDGBXSA-N
MW197.37 g/mol
LogP4.83
Rot. Bonds3

About N-[(E)-3,4-dimethylpent-2-en-2-yl]butan-2-imine;ethane

N-[(E)-3,4-dimethylpent-2-en-2-yl]butan-2-imine;ethane (PubChem CID 166105485) has the molecular formula C13H27N and a molecular weight of 197.37 g/mol. Its IUPAC name is N-[(E)-3,4-dimethylpent-2-en-2-yl]butan-2-imine;ethane.

Molecular Properties

Compound NameN-[(E)-3,4-dimethylpent-2-en-2-yl]butan-2-imine;ethane
PubChem CID166105485
Molecular FormulaC13H27N
Molecular Weight197.37 g/mol
Exact Mass197.21
IUPAC NameN-[(E)-3,4-dimethylpent-2-en-2-yl]butan-2-imine;ethane
SMILESCC.CC/C(C)=N/C(C)=C(\C)C(C)C
InChIInChI=1S/C11H21N.C2H6/c1-7-9(4)12-11(6)10(5)8(2)3;1-2/h8H,7H2,1-6H3;1-2H3/b11-10+,12-9+;
InChIKeyHGJHCMBHSSADKM-DRNIDGBXSA-N
XLogP4.83
TPSA12.36 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500197.37
LogP ≤ 54.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

N-[(E)-3-cyclopropyl-1-fluorobut-2-en-2-yl]-3-methylbutan-2-imine
CID 144082967
2,3,4,5-tetramethyl-3H-pyrrole
CID 53757448
2-methyl-4,5-di(propan-2-yl)-3H-pyrrole
CID 58201783
4,5-dimethyl-2-propan-2-yl-3H-pyrrole
CID 58746494
carbanide;meitnerium;2,3,4,5-tetramethyl-3H-pyrrole
CID 59085074
N-[(Z)-3,4-dimethylpent-2-en-2-yl]-3-methylbutan-2-imine
CID 59879256
2,4-dimethyl-5-propan-2-yl-3H-pyrrole
CID 68249327
4-methyl-2,5-di(propan-2-yl)-3H-pyrrole
CID 68404428
3-methyl-N-(2-methylpent-2-en-3-yl)but-3-en-2-imine
CID 88274729
3-methyl-N-(2-methylcyclopenten-1-yl)butan-2-imine
CID 88587992
3-methyl-N-[(Z)-4-methylpent-2-en-3-yl]butan-2-imine
CID 88884465
2,4-dimethyl-5-(3-methylbutan-2-yl)-3H-pyrrole
CID 90261875

Frequently Asked Questions

What is the IUPAC name of N-[(E)-3,4-dimethylpent-2-en-2-yl]butan-2-imine;ethane?
The IUPAC name of N-[(E)-3,4-dimethylpent-2-en-2-yl]butan-2-imine;ethane (CID 166105485) is N-[(E)-3,4-dimethylpent-2-en-2-yl]butan-2-imine;ethane.
What is the SMILES notation for N-[(E)-3,4-dimethylpent-2-en-2-yl]butan-2-imine;ethane?
The canonical SMILES for N-[(E)-3,4-dimethylpent-2-en-2-yl]butan-2-imine;ethane is CC.CC/C(C)=N/C(C)=C(\C)C(C)C.
What is the InChIKey of N-[(E)-3,4-dimethylpent-2-en-2-yl]butan-2-imine;ethane?
The InChIKey is HGJHCMBHSSADKM-DRNIDGBXSA-N. The full InChI is InChI=1S/C11H21N.C2H6/c1-7-9(4)12-11(6)10(5)8(2)3;1-2/h8H,7H2,1-6H3;1-2H3/b11-10+,12-9+;.
What are the key properties of N-[(E)-3,4-dimethylpent-2-en-2-yl]butan-2-imine;ethane?
N-[(E)-3,4-dimethylpent-2-en-2-yl]butan-2-imine;ethane has a molecular weight of 197.37 g/mol, XLogP of 4.83, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(E)-3,4-dimethylpent-2-en-2-yl]butan-2-imine;ethane is sourced from PubChem (CID 166105485), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).