3,3,5-trimethyl-1,2,4,5-tetrahydroazepine

C9H17N — CID 67592902

IUPAC3,3,5-trimethyl-1,2,4,5-tetrahydroazepine
SMILESCC1C=CNCC(C)(C)C1
InChIInChI=1S/C9H17N/c1-8-4-5-10-7-9(2,3)6-8/h4-5,8,10H,6-7H2,1-3H3
InChIKeyDETADBWXZTVMLZ-UHFFFAOYSA-N
MW139.24 g/mol
LogP2.16
Rot. Bonds

About 3,3,5-trimethyl-1,2,4,5-tetrahydroazepine

3,3,5-trimethyl-1,2,4,5-tetrahydroazepine (PubChem CID 67592902) has the molecular formula C9H17N and a molecular weight of 139.24 g/mol. Its IUPAC name is 3,3,5-trimethyl-1,2,4,5-tetrahydroazepine.

Molecular Properties

Compound Name3,3,5-trimethyl-1,2,4,5-tetrahydroazepine
PubChem CID67592902
Molecular FormulaC9H17N
Molecular Weight139.24 g/mol
Exact Mass139.14
IUPAC Name3,3,5-trimethyl-1,2,4,5-tetrahydroazepine
SMILESCC1C=CNCC(C)(C)C1
InChIInChI=1S/C9H17N/c1-8-4-5-10-7-9(2,3)6-8/h4-5,8,10H,6-7H2,1-3H3
InChIKeyDETADBWXZTVMLZ-UHFFFAOYSA-N
XLogP2.16
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500139.24
LogP ≤ 52.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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Related Compounds

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CID 12172227
3-propyl-2,3-dihydro-1H-pyrrole
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3,3-di(propan-2-yl)-2,4-dihydro-1H-pyridine
CID 58055997
3,3-Di(propan-2-yl)-1,2-dihydropyrrole
CID 58056057
5-methyl-2,3,4,5-tetrahydro-1H-azepine
CID 59397755
4-Tert-butyl-1,2,3,4-tetrahydropyridine
CID 59918158
4-tert-butyl-4-methyl-2,3-dihydro-1H-pyridine
CID 59918160
4-methyl-4-propan-2-yl-2,3-dihydro-1H-pyridine
CID 68060341
4-methyl-2,3,4,5-tetrahydro-1H-azepine
CID 68099647
3-methyl-2,3,4,5-tetrahydro-1H-azepine
CID 68099648
3-butyl-2,3-dihydro-1H-pyrrole
CID 70554029
N,3,3,5,5-pentamethylhepta-1,6-dien-2-amine
CID 88873972

Frequently Asked Questions

What is the IUPAC name of 3,3,5-trimethyl-1,2,4,5-tetrahydroazepine?
The IUPAC name of 3,3,5-trimethyl-1,2,4,5-tetrahydroazepine (CID 67592902) is 3,3,5-trimethyl-1,2,4,5-tetrahydroazepine.
What is the SMILES notation for 3,3,5-trimethyl-1,2,4,5-tetrahydroazepine?
The canonical SMILES for 3,3,5-trimethyl-1,2,4,5-tetrahydroazepine is CC1C=CNCC(C)(C)C1.
What is the InChIKey of 3,3,5-trimethyl-1,2,4,5-tetrahydroazepine?
The InChIKey is DETADBWXZTVMLZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H17N/c1-8-4-5-10-7-9(2,3)6-8/h4-5,8,10H,6-7H2,1-3H3.
What are the key properties of 3,3,5-trimethyl-1,2,4,5-tetrahydroazepine?
3,3,5-trimethyl-1,2,4,5-tetrahydroazepine has a molecular weight of 139.24 g/mol, XLogP of 2.16, 0 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3,3,5-trimethyl-1,2,4,5-tetrahydroazepine is sourced from PubChem (CID 67592902), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).