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

C11H23N — CID 169145836

IUPACethane;1-propan-2-yl-2,3,6,7-tetrahydroazepine
SMILESCC.CC(C)N1CCC=CCC1
InChIInChI=1S/C9H17N.C2H6/c1-9(2)10-7-5-3-4-6-8-10;1-2/h3-4,9H,5-8H2,1-2H3;1-2H3
InChIKeyGKMKKXVLVAJXPC-UHFFFAOYSA-N
MW169.31 g/mol
LogP3.07
Rot. Bonds1

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

ethane;1-propan-2-yl-2,3,6,7-tetrahydroazepine (PubChem CID 169145836) has the molecular formula C11H23N and a molecular weight of 169.31 g/mol. Its IUPAC name is ethane;1-propan-2-yl-2,3,6,7-tetrahydroazepine.

Molecular Properties

Compound Nameethane;1-propan-2-yl-2,3,6,7-tetrahydroazepine
PubChem CID169145836
Molecular FormulaC11H23N
Molecular Weight169.31 g/mol
Exact Mass169.18
IUPAC Nameethane;1-propan-2-yl-2,3,6,7-tetrahydroazepine
SMILESCC.CC(C)N1CCC=CCC1
InChIInChI=1S/C9H17N.C2H6/c1-9(2)10-7-5-3-4-6-8-10;1-2/h3-4,9H,5-8H2,1-2H3;1-2H3
InChIKeyGKMKKXVLVAJXPC-UHFFFAOYSA-N
XLogP3.07
TPSA3.24 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds1
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-propan-2-ylazepane;1-propan-2-yl-2,3,6,7-tetrahydroazepine
CID 176703713
ethane;4-fluoro-1-methyl-2,3,6,7-tetrahydroazepine;1-propan-2-yl-2,3,6,7-tetrahydroazepine
CID 169145735
ethane;1-propan-2-ylpyrrolidine
CID 167557798
ethane;1-propan-2-yl-2,3-dihydroazepine;1-propan-2-yl-3,6-dihydro-2H-pyridine
CID 170601853
1-propan-2-yl-2,3-dihydroazepine;1-propan-2-yl-2,7-dihydroazepine;1-propan-2-yl-2,3,6,7-tetrahydroazepine
CID 176704009
1-(1-propan-2-ylazetidin-3-yl)-3,6-dihydro-2H-pyridine
CID 170255458
ethane;1-propan-2-ylpiperidine;1-propan-2-ylpyrrolidine
CID 177140338
1-(1-bromoethyl)-3,6-dihydro-2H-pyridine
CID 174278669
ethane;1-methyl-3,6-dihydro-2H-pyridine;4-propan-2-yl-1,4-thiazepane
CID 168942708
ethane;methane;1-propan-2-ylazetidine;1-propan-2-ylpiperidine;1-propan-2-ylpyrrolidine
CID 167622043
1-propan-2-ylpiperazine;vanadium
CID 162375922
1-(1-cyclopropylethyl)-3,6-dihydro-2H-pyridine
CID 130734768

Frequently Asked Questions

What is the IUPAC name of ethane;1-propan-2-yl-2,3,6,7-tetrahydroazepine?
The IUPAC name of ethane;1-propan-2-yl-2,3,6,7-tetrahydroazepine (CID 169145836) is ethane;1-propan-2-yl-2,3,6,7-tetrahydroazepine.
What is the SMILES notation for ethane;1-propan-2-yl-2,3,6,7-tetrahydroazepine?
The canonical SMILES for ethane;1-propan-2-yl-2,3,6,7-tetrahydroazepine is CC.CC(C)N1CCC=CCC1.
What is the InChIKey of ethane;1-propan-2-yl-2,3,6,7-tetrahydroazepine?
The InChIKey is GKMKKXVLVAJXPC-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H17N.C2H6/c1-9(2)10-7-5-3-4-6-8-10;1-2/h3-4,9H,5-8H2,1-2H3;1-2H3.
What are the key properties of ethane;1-propan-2-yl-2,3,6,7-tetrahydroazepine?
ethane;1-propan-2-yl-2,3,6,7-tetrahydroazepine has a molecular weight of 169.31 g/mol, XLogP of 3.07, 1 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;1-propan-2-yl-2,3,6,7-tetrahydroazepine is sourced from PubChem (CID 169145836), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).