N-but-2-enyl-4,4-dimethylhexan-3-imine

C12H23N — CID 123789627

IUPACN-but-2-enyl-4,4-dimethylhexan-3-imine
SMILESCC=CC/N=C(\CC)C(C)(C)CC
InChIInChI=1S/C12H23N/c1-6-9-10-13-11(7-2)12(4,5)8-3/h6,9H,7-8,10H2,1-5H3/b9-6?,13-11+
InChIKeyCWUIGTXUBKZZQG-WASVPAFCSA-N
MW181.32 g/mol
LogP3.85
Rot. Bonds5

About N-but-2-enyl-4,4-dimethylhexan-3-imine

N-but-2-enyl-4,4-dimethylhexan-3-imine (PubChem CID 123789627) has the molecular formula C12H23N and a molecular weight of 181.32 g/mol. Its IUPAC name is N-but-2-enyl-4,4-dimethylhexan-3-imine.

Molecular Properties

Compound NameN-but-2-enyl-4,4-dimethylhexan-3-imine
PubChem CID123789627
Molecular FormulaC12H23N
Molecular Weight181.32 g/mol
Exact Mass181.18
IUPAC NameN-but-2-enyl-4,4-dimethylhexan-3-imine
SMILESCC=CC/N=C(\CC)C(C)(C)CC
InChIInChI=1S/C12H23N/c1-6-9-10-13-11(7-2)12(4,5)8-3/h6,9H,7-8,10H2,1-5H3/b9-6?,13-11+
InChIKeyCWUIGTXUBKZZQG-WASVPAFCSA-N
XLogP3.85
TPSA12.36 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500181.32
LogP ≤ 53.85
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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Related Compounds

4-methyl-N-prop-2-enylheptan-3-imine
CID 23566326
(4S)-4-methyl-N-prop-2-enylheptan-3-imine
CID 59040090
N-but-2-enylhexan-2-imine
CID 123152455
5,5-dimethyl-N-[(Z)-prop-1-enyl]hexan-2-imine
CID 129167038
ethane;4-methyl-N-prop-2-enylheptan-3-imine
CID 141967088
ethane;5-methyl-N-prop-2-enyloctan-4-imine
CID 141971121
N-but-3-enyl-3,4,5,5-tetramethylhexan-2-imine
CID 143658290
2,2-dimethyl-N-[(Z)-prop-1-enyl]hexan-3-imine
CID 167203129
N-[(E)-but-2-enyl]-3,3-dimethylbutan-2-imine
CID 173862292
3,3-dimethyl-N-prop-2-enylbutan-2-imine
CID 125476743
5-methyl-N-prop-2-enyloctan-4-imine
CID 141971122

Frequently Asked Questions

What is the IUPAC name of N-but-2-enyl-4,4-dimethylhexan-3-imine?
The IUPAC name of N-but-2-enyl-4,4-dimethylhexan-3-imine (CID 123789627) is N-but-2-enyl-4,4-dimethylhexan-3-imine.
What is the SMILES notation for N-but-2-enyl-4,4-dimethylhexan-3-imine?
The canonical SMILES for N-but-2-enyl-4,4-dimethylhexan-3-imine is CC=CC/N=C(\CC)C(C)(C)CC.
What is the InChIKey of N-but-2-enyl-4,4-dimethylhexan-3-imine?
The InChIKey is CWUIGTXUBKZZQG-WASVPAFCSA-N. The full InChI is InChI=1S/C12H23N/c1-6-9-10-13-11(7-2)12(4,5)8-3/h6,9H,7-8,10H2,1-5H3/b9-6?,13-11+.
What are the key properties of N-but-2-enyl-4,4-dimethylhexan-3-imine?
N-but-2-enyl-4,4-dimethylhexan-3-imine has a molecular weight of 181.32 g/mol, XLogP of 3.85, 5 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for N-but-2-enyl-4,4-dimethylhexan-3-imine is sourced from PubChem (CID 123789627), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).