1-(2-ethylhexyl)-3-methyl-1,4-diazepane

C14H30N2 — CID 64859197

IUPAC1-(2-ethylhexyl)-3-methyl-1,4-diazepane
SMILESCCCCC(CC)CN1CCCNC(C)C1
InChIInChI=1S/C14H30N2/c1-4-6-8-14(5-2)12-16-10-7-9-15-13(3)11-16/h13-15H,4-12H2,1-3H3
InChIKeyMAHQQEBYEIXEKP-UHFFFAOYSA-N
MW226.41 g/mol
LogP2.89
Rot. Bonds6

About 1-(2-ethylhexyl)-3-methyl-1,4-diazepane

1-(2-ethylhexyl)-3-methyl-1,4-diazepane (PubChem CID 64859197) has the molecular formula C14H30N2 and a molecular weight of 226.41 g/mol. Its IUPAC name is 1-(2-ethylhexyl)-3-methyl-1,4-diazepane.

Molecular Properties

Compound Name1-(2-ethylhexyl)-3-methyl-1,4-diazepane
PubChem CID64859197
Molecular FormulaC14H30N2
Molecular Weight226.41 g/mol
Exact Mass226.24
IUPAC Name1-(2-ethylhexyl)-3-methyl-1,4-diazepane
SMILESCCCCC(CC)CN1CCCNC(C)C1
InChIInChI=1S/C14H30N2/c1-4-6-8-14(5-2)12-16-10-7-9-15-13(3)11-16/h13-15H,4-12H2,1-3H3
InChIKeyMAHQQEBYEIXEKP-UHFFFAOYSA-N
XLogP2.89
TPSA15.27 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500226.41
LogP ≤ 52.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

1-(2-ethylhexyl)-4,6-dimethyl-1,5-diazocane
CID 107817900
3-cyclopropyl-1-(2-ethylhexyl)piperazine
CID 64833817
2-[1-(2-ethylhexyl)piperidin-3-yl]ethanol
CID 55064618
1-[1-(2-ethylhexyl)piperidin-3-yl]ethanamine
CID 55258928
1-(2-ethylhexyl)-N,3-dimethylpiperidin-4-amine
CID 114499149
1-(2-ethylhexyl)pyrrolidine-3,4-diol
CID 106672045
1-(2-ethylhexyl)-4-methylpyrrolidin-3-amine
CID 103576746
4-bromo-1-(2-ethylhexyl)piperidine
CID 80678889
3-methyl-1-(5-methylhexyl)-1,4-diazepane
CID 115327095
3-methyl-1-(3-propoxypropyl)-1,4-diazepane
CID 82947779
N-ethyl-1-(2-ethylhexyl)pyrrolidin-3-amine
CID 107815392
2-[1-(2-ethylhexyl)pyrrolidin-3-yl]ethanol
CID 104627914

Frequently Asked Questions

What is the IUPAC name of 1-(2-ethylhexyl)-3-methyl-1,4-diazepane?
The IUPAC name of 1-(2-ethylhexyl)-3-methyl-1,4-diazepane (CID 64859197) is 1-(2-ethylhexyl)-3-methyl-1,4-diazepane.
What is the SMILES notation for 1-(2-ethylhexyl)-3-methyl-1,4-diazepane?
The canonical SMILES for 1-(2-ethylhexyl)-3-methyl-1,4-diazepane is CCCCC(CC)CN1CCCNC(C)C1.
What is the InChIKey of 1-(2-ethylhexyl)-3-methyl-1,4-diazepane?
The InChIKey is MAHQQEBYEIXEKP-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H30N2/c1-4-6-8-14(5-2)12-16-10-7-9-15-13(3)11-16/h13-15H,4-12H2,1-3H3.
What are the key properties of 1-(2-ethylhexyl)-3-methyl-1,4-diazepane?
1-(2-ethylhexyl)-3-methyl-1,4-diazepane has a molecular weight of 226.41 g/mol, XLogP of 2.89, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-ethylhexyl)-3-methyl-1,4-diazepane is sourced from PubChem (CID 64859197), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).