3-butyl-3-methylheptan-2-imine

C12H25N — CID 12754208

IUPAC3-butyl-3-methylheptan-2-imine
SMILES[H]/N=C(\C)C(C)(CCCC)CCCC
InChIInChI=1S/C12H25N/c1-5-7-9-12(4,11(3)13)10-8-6-2/h13H,5-10H2,1-4H3/b13-11+
InChIKeyLVJFVKPVUHYMNL-ACCUITESSA-N
MW183.34 g/mol
LogP4.41
Rot. Bonds7

About 3-butyl-3-methylheptan-2-imine

3-butyl-3-methylheptan-2-imine (PubChem CID 12754208) has the molecular formula C12H25N and a molecular weight of 183.34 g/mol. Its IUPAC name is 3-butyl-3-methylheptan-2-imine.

Molecular Properties

Compound Name3-butyl-3-methylheptan-2-imine
PubChem CID12754208
Molecular FormulaC12H25N
Molecular Weight183.34 g/mol
Exact Mass183.20
IUPAC Name3-butyl-3-methylheptan-2-imine
SMILES[H]/N=C(\C)C(C)(CCCC)CCCC
InChIInChI=1S/C12H25N/c1-5-7-9-12(4,11(3)13)10-8-6-2/h13H,5-10H2,1-4H3/b13-11+
InChIKeyLVJFVKPVUHYMNL-ACCUITESSA-N
XLogP4.41
TPSA23.85 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds7
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500183.34
LogP ≤ 54.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

2-butyl-2-methylhexanoic acid
CID 15930803
2,2-dimethyloctanimidamide
CID 58158153
azane;2,6-dibutyl-2,6-dimethylheptanedioic acid
CID 173344121
2,2-dimethylhexane
CID 169424592
(2R)-2-ethyl-2-methylhexanoate
CID 86308625
3,3,5,5-tetramethylhexan-2-imine
CID 139333872
2-methylhept-1-ene-3,3-diol
CID 57069877
gold;2-methylhexan-2-ol
CID 18513333
3-imino-2-methylbutane-2-thiol
CID 135392090
5,5,8,8-tetramethyldodec-6-yne
CID 173245990
2-methylhexan-2-ol;yttrium
CID 58823506
silver 2-methyl-2-propylhexanoate
CID 175204967

Frequently Asked Questions

What is the IUPAC name of 3-butyl-3-methylheptan-2-imine?
The IUPAC name of 3-butyl-3-methylheptan-2-imine (CID 12754208) is 3-butyl-3-methylheptan-2-imine.
What is the SMILES notation for 3-butyl-3-methylheptan-2-imine?
The canonical SMILES for 3-butyl-3-methylheptan-2-imine is [H]/N=C(\C)C(C)(CCCC)CCCC.
What is the InChIKey of 3-butyl-3-methylheptan-2-imine?
The InChIKey is LVJFVKPVUHYMNL-ACCUITESSA-N. The full InChI is InChI=1S/C12H25N/c1-5-7-9-12(4,11(3)13)10-8-6-2/h13H,5-10H2,1-4H3/b13-11+.
What are the key properties of 3-butyl-3-methylheptan-2-imine?
3-butyl-3-methylheptan-2-imine has a molecular weight of 183.34 g/mol, XLogP of 4.41, 7 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-butyl-3-methylheptan-2-imine is sourced from PubChem (CID 12754208), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).