1-methyl-2-prop-2-enyl-2,3,6,7-tetrahydroazepine

C10H17N — CID 58123646

IUPAC1-methyl-2-prop-2-enyl-2,3,6,7-tetrahydroazepine
SMILESC=CCC1CC=CCCN1C
InChIInChI=1S/C10H17N/c1-3-7-10-8-5-4-6-9-11(10)2/h3-5,10H,1,6-9H2,2H3
InChIKeyYDYLILSFXKLQQQ-UHFFFAOYSA-N
MW151.25 g/mol
LogP2.21
Rot. Bonds2

About 1-methyl-2-prop-2-enyl-2,3,6,7-tetrahydroazepine

1-methyl-2-prop-2-enyl-2,3,6,7-tetrahydroazepine (PubChem CID 58123646) has the molecular formula C10H17N and a molecular weight of 151.25 g/mol. Its IUPAC name is 1-methyl-2-prop-2-enyl-2,3,6,7-tetrahydroazepine.

Molecular Properties

Compound Name1-methyl-2-prop-2-enyl-2,3,6,7-tetrahydroazepine
PubChem CID58123646
Molecular FormulaC10H17N
Molecular Weight151.25 g/mol
Exact Mass151.14
IUPAC Name1-methyl-2-prop-2-enyl-2,3,6,7-tetrahydroazepine
SMILESC=CCC1CC=CCCN1C
InChIInChI=1S/C10H17N/c1-3-7-10-8-5-4-6-9-11(10)2/h3-5,10H,1,6-9H2,2H3
InChIKeyYDYLILSFXKLQQQ-UHFFFAOYSA-N
XLogP2.21
TPSA3.24 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500151.25
LogP ≤ 52.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-methyl-2-prop-2-enyl-2,3,6,7-tetrahydroazepine?
The IUPAC name of 1-methyl-2-prop-2-enyl-2,3,6,7-tetrahydroazepine (CID 58123646) is 1-methyl-2-prop-2-enyl-2,3,6,7-tetrahydroazepine.
What is the SMILES notation for 1-methyl-2-prop-2-enyl-2,3,6,7-tetrahydroazepine?
The canonical SMILES for 1-methyl-2-prop-2-enyl-2,3,6,7-tetrahydroazepine is C=CCC1CC=CCCN1C.
What is the InChIKey of 1-methyl-2-prop-2-enyl-2,3,6,7-tetrahydroazepine?
The InChIKey is YDYLILSFXKLQQQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H17N/c1-3-7-10-8-5-4-6-9-11(10)2/h3-5,10H,1,6-9H2,2H3.
What are the key properties of 1-methyl-2-prop-2-enyl-2,3,6,7-tetrahydroazepine?
1-methyl-2-prop-2-enyl-2,3,6,7-tetrahydroazepine has a molecular weight of 151.25 g/mol, XLogP of 2.21, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methyl-2-prop-2-enyl-2,3,6,7-tetrahydroazepine is sourced from PubChem (CID 58123646), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).