1-(3,3-dimethylbutyl)-3-ethyl-3-methyl-1,4-diazepane

C14H30N2 — CID 64871131

IUPAC1-(3,3-dimethylbutyl)-3-ethyl-3-methyl-1,4-diazepane
SMILESCCC1(C)CN(CCC(C)(C)C)CCCN1
InChIInChI=1S/C14H30N2/c1-6-14(5)12-16(10-7-9-15-14)11-8-13(2,3)4/h15H,6-12H2,1-5H3
InChIKeyKOBINJVIULRXRH-UHFFFAOYSA-N
MW226.41 g/mol
LogP2.89
Rot. Bonds3

About 1-(3,3-dimethylbutyl)-3-ethyl-3-methyl-1,4-diazepane

1-(3,3-dimethylbutyl)-3-ethyl-3-methyl-1,4-diazepane (PubChem CID 64871131) has the molecular formula C14H30N2 and a molecular weight of 226.41 g/mol. Its IUPAC name is 1-(3,3-dimethylbutyl)-3-ethyl-3-methyl-1,4-diazepane.

Molecular Properties

Compound Name1-(3,3-dimethylbutyl)-3-ethyl-3-methyl-1,4-diazepane
PubChem CID64871131
Molecular FormulaC14H30N2
Molecular Weight226.41 g/mol
Exact Mass226.24
IUPAC Name1-(3,3-dimethylbutyl)-3-ethyl-3-methyl-1,4-diazepane
SMILESCCC1(C)CN(CCC(C)(C)C)CCCN1
InChIInChI=1S/C14H30N2/c1-6-14(5)12-16(10-7-9-15-14)11-8-13(2,3)4/h15H,6-12H2,1-5H3
InChIKeyKOBINJVIULRXRH-UHFFFAOYSA-N
XLogP2.89
TPSA15.27 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
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-(3,3-dimethylbutyl)-3-ethyl-3-methylpiperazine
CID 64832654
1-(3,3-dimethylbutyl)-3,3-dimethyl-1,4-diazepane
CID 64871072
3-ethyl-3-methyl-1-[2-(1-methylpiperidin-4-yl)ethyl]-1,4-diazepane
CID 114516842
3-ethyl-3-methyl-1-(2-propoxyethyl)-1,4-diazepane
CID 106458861
3-ethyl-3-methyl-1-(2-methylsulfonylethyl)-1,4-diazepane
CID 64869553
1-(2-butoxyethyl)-3-ethyl-3-methyl-1,4-diazepane
CID 64870534
1-[(4-tert-butylphenyl)methyl]-3-ethyl-3-methyl-1,4-diazepane
CID 64870731
3-ethyl-3-methyl-1-(2-propan-2-ylsulfonylethyl)-1,4-diazepane
CID 106733365
3-ethyl-1-[3-(2-methoxyethoxy)propyl]-3-methyl-1,4-diazepane
CID 103414496
3-ethyl-3-methyl-1-(2,2,3,3-tetrafluoropropyl)-1,4-diazepane
CID 114169646
3-ethyl-3-methyl-1-(2-thiophen-2-ylethyl)-1,4-diazepane
CID 64870140
3-ethyl-1-(3-ethylpentan-3-yl)-3-methyl-1,4-diazepane
CID 65043448

Frequently Asked Questions

What is the IUPAC name of 1-(3,3-dimethylbutyl)-3-ethyl-3-methyl-1,4-diazepane?
The IUPAC name of 1-(3,3-dimethylbutyl)-3-ethyl-3-methyl-1,4-diazepane (CID 64871131) is 1-(3,3-dimethylbutyl)-3-ethyl-3-methyl-1,4-diazepane.
What is the SMILES notation for 1-(3,3-dimethylbutyl)-3-ethyl-3-methyl-1,4-diazepane?
The canonical SMILES for 1-(3,3-dimethylbutyl)-3-ethyl-3-methyl-1,4-diazepane is CCC1(C)CN(CCC(C)(C)C)CCCN1.
What is the InChIKey of 1-(3,3-dimethylbutyl)-3-ethyl-3-methyl-1,4-diazepane?
The InChIKey is KOBINJVIULRXRH-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H30N2/c1-6-14(5)12-16(10-7-9-15-14)11-8-13(2,3)4/h15H,6-12H2,1-5H3.
What are the key properties of 1-(3,3-dimethylbutyl)-3-ethyl-3-methyl-1,4-diazepane?
1-(3,3-dimethylbutyl)-3-ethyl-3-methyl-1,4-diazepane has a molecular weight of 226.41 g/mol, XLogP of 2.89, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3,3-dimethylbutyl)-3-ethyl-3-methyl-1,4-diazepane is sourced from PubChem (CID 64871131), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).