ethane;1-methyl-6-propan-2-yl-2,3,4,7-tetrahydroazepine

C12H25N — CID 156888295

IUPACethane;1-methyl-6-propan-2-yl-2,3,4,7-tetrahydroazepine
SMILESCC.CC(C)C1=CCCCN(C)C1
InChIInChI=1S/C10H19N.C2H6/c1-9(2)10-6-4-5-7-11(3)8-10;1-2/h6,9H,4-5,7-8H2,1-3H3;1-2H3
InChIKeyIRAXCSFTDSHWOZ-UHFFFAOYSA-N
MW183.34 g/mol
LogP3.32
Rot. Bonds1

About ethane;1-methyl-6-propan-2-yl-2,3,4,7-tetrahydroazepine

ethane;1-methyl-6-propan-2-yl-2,3,4,7-tetrahydroazepine (PubChem CID 156888295) has the molecular formula C12H25N and a molecular weight of 183.34 g/mol. Its IUPAC name is ethane;1-methyl-6-propan-2-yl-2,3,4,7-tetrahydroazepine.

Molecular Properties

Compound Nameethane;1-methyl-6-propan-2-yl-2,3,4,7-tetrahydroazepine
PubChem CID156888295
Molecular FormulaC12H25N
Molecular Weight183.34 g/mol
Exact Mass183.20
IUPAC Nameethane;1-methyl-6-propan-2-yl-2,3,4,7-tetrahydroazepine
SMILESCC.CC(C)C1=CCCCN(C)C1
InChIInChI=1S/C10H19N.C2H6/c1-9(2)10-6-4-5-7-11(3)8-10;1-2/h6,9H,4-5,7-8H2,1-3H3;1-2H3
InChIKeyIRAXCSFTDSHWOZ-UHFFFAOYSA-N
XLogP3.32
TPSA3.24 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500183.34
LogP ≤ 53.32
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

methoxy-(1-methyl-3,6-dihydro-2H-pyridin-5-yl)methanamine
CID 153439808
5-propan-2-yl-1-(trifluoromethylsulfonyl)-3,6-dihydro-2H-pyridine
CID 71159457
1-[(4-chlorophenyl)methyl]-5-propan-2-yl-3,6-dihydro-2H-pyridine
CID 130186827
hydroxymethyl 5-propan-2-yl-3,6-dihydro-2H-pyridine-1-carboxylate
CID 159101795
ethane;bis(1-methylpyrrolidine)
CID 153385238
ethane;1-methylpiperidin-3-one
CID 91265632
(1E,5Z)-1-propan-2-ylcycloocta-1,5-diene
CID 20800721
methane;1-methyl-4-propan-2-yl-3,6-dihydro-2H-pyridine;1-methyl-5-propan-2-yl-3,4-dihydro-2H-pyridine;1-methyl-5-propan-2-yl-3,6-dihydro-2H-pyridine;1-methyl-3-propan-2-yl-2,5-dihydropyrrole;1-methyl-5-propan-2-yl-2,3-dihydropyrrole;1-methyl-4-propan-2-ylpiperazine;1-methyl-3-propan-2-ylpiperidine;1-methyl-2-propan-2-ylpyrrolidine;1-methyl-3-propan-2-ylpyrrolidine
CID 157378305
1-(1-iodoethyl)cyclohexene
CID 126621262
1-hydroxy-5-propan-2-yl-3,4-dihydro-2H-pyridine
CID 91348701
cumene;methane;1-methylpiperidine
CID 177007302
ethane;1-methylazonane
CID 145157770

Frequently Asked Questions

What is the IUPAC name of ethane;1-methyl-6-propan-2-yl-2,3,4,7-tetrahydroazepine?
The IUPAC name of ethane;1-methyl-6-propan-2-yl-2,3,4,7-tetrahydroazepine (CID 156888295) is ethane;1-methyl-6-propan-2-yl-2,3,4,7-tetrahydroazepine.
What is the SMILES notation for ethane;1-methyl-6-propan-2-yl-2,3,4,7-tetrahydroazepine?
The canonical SMILES for ethane;1-methyl-6-propan-2-yl-2,3,4,7-tetrahydroazepine is CC.CC(C)C1=CCCCN(C)C1.
What is the InChIKey of ethane;1-methyl-6-propan-2-yl-2,3,4,7-tetrahydroazepine?
The InChIKey is IRAXCSFTDSHWOZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H19N.C2H6/c1-9(2)10-6-4-5-7-11(3)8-10;1-2/h6,9H,4-5,7-8H2,1-3H3;1-2H3.
What are the key properties of ethane;1-methyl-6-propan-2-yl-2,3,4,7-tetrahydroazepine?
ethane;1-methyl-6-propan-2-yl-2,3,4,7-tetrahydroazepine has a molecular weight of 183.34 g/mol, XLogP of 3.32, 1 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;1-methyl-6-propan-2-yl-2,3,4,7-tetrahydroazepine is sourced from PubChem (CID 156888295), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).