2-[4-(4,4-dimethylhexan-3-yl)azepin-3-ylidene]ethanimine

C16H24N2 — CID 123661040

IUPAC2-[4-(4,4-dimethylhexan-3-yl)azepin-3-ylidene]ethanimine
SMILES[H]/N=C/C=C1C=NC=CC=C1C(CC)C(C)(C)CC
InChIInChI=1S/C16H24N2/c1-5-15(16(3,4)6-2)14-8-7-11-18-12-13(14)9-10-17/h7-12,15,17H,5-6H2,1-4H3/b13-9?,17-10+
InChIKeyIBYNHVYEKQWGEN-LTPVRPMSSA-N
MW244.38 g/mol
LogP4.55
Rot. Bonds5

About 2-[4-(4,4-dimethylhexan-3-yl)azepin-3-ylidene]ethanimine

2-[4-(4,4-dimethylhexan-3-yl)azepin-3-ylidene]ethanimine (PubChem CID 123661040) has the molecular formula C16H24N2 and a molecular weight of 244.38 g/mol. Its IUPAC name is 2-[4-(4,4-dimethylhexan-3-yl)azepin-3-ylidene]ethanimine.

Molecular Properties

Compound Name2-[4-(4,4-dimethylhexan-3-yl)azepin-3-ylidene]ethanimine
PubChem CID123661040
Molecular FormulaC16H24N2
Molecular Weight244.38 g/mol
Exact Mass244.19
IUPAC Name2-[4-(4,4-dimethylhexan-3-yl)azepin-3-ylidene]ethanimine
SMILES[H]/N=C/C=C1C=NC=CC=C1C(CC)C(C)(C)CC
InChIInChI=1S/C16H24N2/c1-5-15(16(3,4)6-2)14-8-7-11-18-12-13(14)9-10-17/h7-12,15,17H,5-6H2,1-4H3/b13-9?,17-10+
InChIKeyIBYNHVYEKQWGEN-LTPVRPMSSA-N
XLogP4.55
TPSA36.21 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500244.38
LogP ≤ 54.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

3-Methyl-3-propan-2-yl-4-propylazepine
CID 91291807
3-Heptan-4-yl-3-methylazepine
CID 91391155
3-Hexan-3-yl-3-methylazepine
CID 123398492
4-methyl-5-(4-methyloct-5-en-2-yl)-3H-azepine
CID 124010499
(2Z)-3-butyl-N-ethenyl-3-methyl-2-prop-2-enylideneheptan-1-imine
CID 129033725
3,3-Dimethyl-6-(2,4,4,5-tetramethylhexan-2-yl)azepine
CID 129067725
(3E,8Z,10Z)-7-ethyl-6,6-dimethyl-4-[(3Z)-penta-1,3-dien-3-yl]-1-azacycloundeca-1,3,8,10-tetraene
CID 129237976
(E)-3-(3-cyclohex-3-en-1-ylprop-2-enyl)-N'-methyl-4-methylidenepent-2-ene-1,5-diimine
CID 129238427
5-(2,2,5,5-tetramethylhexan-3-yl)-3H-azepine
CID 134217214
4-methyl-6-(2,3,5,5-tetramethylhexan-2-yl)-4H-azepine
CID 143400948
8,9-dimethyl-5,9a-dihydro-4aH-cyclohepta[c]pyridine;ethane
CID 143601031
5-[2-[(6Z)-cycloocta-3,6-dien-1-yl]propan-2-yl]-3H-azepine;(3Z,5Z)-octa-1,3,5-triene
CID 143619682

Frequently Asked Questions

What is the IUPAC name of 2-[4-(4,4-dimethylhexan-3-yl)azepin-3-ylidene]ethanimine?
The IUPAC name of 2-[4-(4,4-dimethylhexan-3-yl)azepin-3-ylidene]ethanimine (CID 123661040) is 2-[4-(4,4-dimethylhexan-3-yl)azepin-3-ylidene]ethanimine.
What is the SMILES notation for 2-[4-(4,4-dimethylhexan-3-yl)azepin-3-ylidene]ethanimine?
The canonical SMILES for 2-[4-(4,4-dimethylhexan-3-yl)azepin-3-ylidene]ethanimine is [H]/N=C/C=C1C=NC=CC=C1C(CC)C(C)(C)CC.
What is the InChIKey of 2-[4-(4,4-dimethylhexan-3-yl)azepin-3-ylidene]ethanimine?
The InChIKey is IBYNHVYEKQWGEN-LTPVRPMSSA-N. The full InChI is InChI=1S/C16H24N2/c1-5-15(16(3,4)6-2)14-8-7-11-18-12-13(14)9-10-17/h7-12,15,17H,5-6H2,1-4H3/b13-9?,17-10+.
What are the key properties of 2-[4-(4,4-dimethylhexan-3-yl)azepin-3-ylidene]ethanimine?
2-[4-(4,4-dimethylhexan-3-yl)azepin-3-ylidene]ethanimine has a molecular weight of 244.38 g/mol, XLogP of 4.55, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(4,4-dimethylhexan-3-yl)azepin-3-ylidene]ethanimine is sourced from PubChem (CID 123661040), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).