ethane;1,4,5-trimethyl-2,3,6,7-tetrahydroazepine

C11H23N — CID 170729600

IUPACethane;1,4,5-trimethyl-2,3,6,7-tetrahydroazepine
SMILESCC.CC1=C(C)CCN(C)CC1
InChIInChI=1S/C9H17N.C2H6/c1-8-4-6-10(3)7-5-9(8)2;1-2/h4-7H2,1-3H3;1-2H3
InChIKeyHNJPYUGNJLMDBU-UHFFFAOYSA-N
MW169.31 g/mol
LogP3.07
Rot. Bonds

About ethane;1,4,5-trimethyl-2,3,6,7-tetrahydroazepine

ethane;1,4,5-trimethyl-2,3,6,7-tetrahydroazepine (PubChem CID 170729600) has the molecular formula C11H23N and a molecular weight of 169.31 g/mol. Its IUPAC name is ethane;1,4,5-trimethyl-2,3,6,7-tetrahydroazepine.

Molecular Properties

Compound Nameethane;1,4,5-trimethyl-2,3,6,7-tetrahydroazepine
PubChem CID170729600
Molecular FormulaC11H23N
Molecular Weight169.31 g/mol
Exact Mass169.18
IUPAC Nameethane;1,4,5-trimethyl-2,3,6,7-tetrahydroazepine
SMILESCC.CC1=C(C)CCN(C)CC1
InChIInChI=1S/C9H17N.C2H6/c1-8-4-6-10(3)7-5-9(8)2;1-2/h4-7H2,1-3H3;1-2H3
InChIKeyHNJPYUGNJLMDBU-UHFFFAOYSA-N
XLogP3.07
TPSA3.24 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500169.31
LogP ≤ 53.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

1,4-dimethylpiperazine;ethane
CID 91292414
1,5-dimethyl-3,6-dihydro-2H-pyridin-4-amine;ethane
CID 170725640
1-methylazepane-4,5-dione
CID 154317787
1-methylpiperidin-4-imine
CID 22002514
1,4,5-trimethylazepane;1,4,5-trimethyl-3,6-dihydro-2H-pyridine;1,3,4-trimethyl-2,5-dihydropyrrole;1,3,4-trimethylpiperidine;1,3,4-trimethylpyrrolidine;1,4,5-trimethyl-2,3,6,7-tetrahydroazepine
CID 159190601
1,4-dimethyl-3,6-dihydro-2H-pyridine-5-carboxylic acid
CID 23323988
1,2,4-trimethylcyclohexene;1,4,5-trimethyl-3,6-dihydro-2H-pyridine
CID 159857957
1,4-dimethyl-5-prop-1-en-2-yl-3,6-dihydro-2H-pyridine
CID 143324265
ethane;bis(1-methylpyrrolidine)
CID 153385238
1,4-dimethyl-5-phenyl-3,6-dihydro-2H-pyridine
CID 141290372
ethane;1-methylazonane
CID 145157770
cyclohexane;cyclopentane;ethane;bis(1-methylpiperidine);bis(1-methylpyrrolidine)
CID 161378363

Frequently Asked Questions

What is the IUPAC name of ethane;1,4,5-trimethyl-2,3,6,7-tetrahydroazepine?
The IUPAC name of ethane;1,4,5-trimethyl-2,3,6,7-tetrahydroazepine (CID 170729600) is ethane;1,4,5-trimethyl-2,3,6,7-tetrahydroazepine.
What is the SMILES notation for ethane;1,4,5-trimethyl-2,3,6,7-tetrahydroazepine?
The canonical SMILES for ethane;1,4,5-trimethyl-2,3,6,7-tetrahydroazepine is CC.CC1=C(C)CCN(C)CC1.
What is the InChIKey of ethane;1,4,5-trimethyl-2,3,6,7-tetrahydroazepine?
The InChIKey is HNJPYUGNJLMDBU-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H17N.C2H6/c1-8-4-6-10(3)7-5-9(8)2;1-2/h4-7H2,1-3H3;1-2H3.
What are the key properties of ethane;1,4,5-trimethyl-2,3,6,7-tetrahydroazepine?
ethane;1,4,5-trimethyl-2,3,6,7-tetrahydroazepine has a molecular weight of 169.31 g/mol, XLogP of 3.07, 0 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;1,4,5-trimethyl-2,3,6,7-tetrahydroazepine is sourced from PubChem (CID 170729600), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).