1,5-dimethyl-6-prop-1-enyl-2,3,4,7-tetrahydroazepine

C11H19N — CID 91336268

IUPAC1,5-dimethyl-6-prop-1-enyl-2,3,4,7-tetrahydroazepine
SMILESCC=CC1=C(C)CCCN(C)C1
InChIInChI=1S/C11H19N/c1-4-6-11-9-12(3)8-5-7-10(11)2/h4,6H,5,7-9H2,1-3H3
InChIKeyWOUVDQIQMZHNBW-UHFFFAOYSA-N
MW165.28 g/mol
LogP2.60
Rot. Bonds1

About 1,5-dimethyl-6-prop-1-enyl-2,3,4,7-tetrahydroazepine

1,5-dimethyl-6-prop-1-enyl-2,3,4,7-tetrahydroazepine (PubChem CID 91336268) has the molecular formula C11H19N and a molecular weight of 165.28 g/mol. Its IUPAC name is 1,5-dimethyl-6-prop-1-enyl-2,3,4,7-tetrahydroazepine.

Molecular Properties

Compound Name1,5-dimethyl-6-prop-1-enyl-2,3,4,7-tetrahydroazepine
PubChem CID91336268
Molecular FormulaC11H19N
Molecular Weight165.28 g/mol
Exact Mass165.15
IUPAC Name1,5-dimethyl-6-prop-1-enyl-2,3,4,7-tetrahydroazepine
SMILESCC=CC1=C(C)CCCN(C)C1
InChIInChI=1S/C11H19N/c1-4-6-11-9-12(3)8-5-7-10(11)2/h4,6H,5,7-9H2,1-3H3
InChIKeyWOUVDQIQMZHNBW-UHFFFAOYSA-N
XLogP2.60
TPSA3.24 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500165.28
LogP ≤ 52.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Related Compounds

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1-[(2-Fluorocyclohepta-1,3-dien-1-yl)methyl]piperidine
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Frequently Asked Questions

What is the IUPAC name of 1,5-dimethyl-6-prop-1-enyl-2,3,4,7-tetrahydroazepine?
The IUPAC name of 1,5-dimethyl-6-prop-1-enyl-2,3,4,7-tetrahydroazepine (CID 91336268) is 1,5-dimethyl-6-prop-1-enyl-2,3,4,7-tetrahydroazepine.
What is the SMILES notation for 1,5-dimethyl-6-prop-1-enyl-2,3,4,7-tetrahydroazepine?
The canonical SMILES for 1,5-dimethyl-6-prop-1-enyl-2,3,4,7-tetrahydroazepine is CC=CC1=C(C)CCCN(C)C1.
What is the InChIKey of 1,5-dimethyl-6-prop-1-enyl-2,3,4,7-tetrahydroazepine?
The InChIKey is WOUVDQIQMZHNBW-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H19N/c1-4-6-11-9-12(3)8-5-7-10(11)2/h4,6H,5,7-9H2,1-3H3.
What are the key properties of 1,5-dimethyl-6-prop-1-enyl-2,3,4,7-tetrahydroazepine?
1,5-dimethyl-6-prop-1-enyl-2,3,4,7-tetrahydroazepine has a molecular weight of 165.28 g/mol, XLogP of 2.60, 1 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1,5-dimethyl-6-prop-1-enyl-2,3,4,7-tetrahydroazepine is sourced from PubChem (CID 91336268), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).