3-methyl-7-propan-2-yl-2,4,5,8-tetrahydro-1H-cyclopenta[d]azepine

C13H21N — CID 58179875

IUPAC3-methyl-7-propan-2-yl-2,4,5,8-tetrahydro-1H-cyclopenta[d]azepine
SMILESCC(C)C1=CC2=C(CCN(C)CC2)C1
InChIInChI=1S/C13H21N/c1-10(2)13-8-11-4-6-14(3)7-5-12(11)9-13/h8,10H,4-7,9H2,1-3H3
InChIKeyQLIHGIVGICNEKW-UHFFFAOYSA-N
MW191.32 g/mol
LogP2.99
Rot. Bonds1

About 3-methyl-7-propan-2-yl-2,4,5,8-tetrahydro-1H-cyclopenta[d]azepine

3-methyl-7-propan-2-yl-2,4,5,8-tetrahydro-1H-cyclopenta[d]azepine (PubChem CID 58179875) has the molecular formula C13H21N and a molecular weight of 191.32 g/mol. Its IUPAC name is 3-methyl-7-propan-2-yl-2,4,5,8-tetrahydro-1H-cyclopenta[d]azepine.

Molecular Properties

Compound Name3-methyl-7-propan-2-yl-2,4,5,8-tetrahydro-1H-cyclopenta[d]azepine
PubChem CID58179875
Molecular FormulaC13H21N
Molecular Weight191.32 g/mol
Exact Mass191.17
IUPAC Name3-methyl-7-propan-2-yl-2,4,5,8-tetrahydro-1H-cyclopenta[d]azepine
SMILESCC(C)C1=CC2=C(CCN(C)CC2)C1
InChIInChI=1S/C13H21N/c1-10(2)13-8-11-4-6-14(3)7-5-12(11)9-13/h8,10H,4-7,9H2,1-3H3
InChIKeyQLIHGIVGICNEKW-UHFFFAOYSA-N
XLogP2.99
TPSA3.24 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500191.32
LogP ≤ 52.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Related Compounds

3-Methyl-13-methylidene-3-azabicyclo[7.3.1]trideca-9,11-diene
CID 10608234
3-(2,4-Ditert-butylcyclopenta-2,4-dien-1-yl)propyl-triethylazanium
CID 18341880
6-(2,4-Ditert-butylcyclopenta-2,4-dien-1-yl)hexyl-triethylazanium
CID 18341883
N,N,1,3,8-pentamethyl-4,5,6,7,8,8a-hexahydroazulen-5-amine
CID 20660074
2-[3,4-di(propan-2-yl)cyclopenta-2,4-dien-1-yl]-N,N-dimethylethanamine
CID 23286759
2-[2,3-di(propan-2-yl)cyclopenta-1,3-dien-1-yl]-N,N-dimethylethanamine
CID 23286761
N-butyl-N-[2-[4,5-di(pentan-3-yl)cyclopenta-1,4-dien-1-yl]ethyl]butan-1-amine
CID 23295272
N-butyl-N-[2-[4,5-di(propan-2-yl)cyclopenta-1,4-dien-1-yl]ethyl]butan-1-amine
CID 23295279
N-butyl-N-[2-[4,5-di(pentan-2-yl)cyclopenta-1,4-dien-1-yl]ethyl]butan-1-amine
CID 23295287
2-[4,5-di(pentan-3-yl)cyclopenta-1,4-dien-1-yl]-N,N-dimethylethanamine
CID 53694581
2-[4,5-di(butan-2-yl)cyclopenta-1,4-dien-1-yl]-N,N-dimethylethanamine
CID 54056769
2-[4,5-di(propan-2-yl)cyclopenta-1,4-dien-1-yl]-N,N-dimethylethanamine
CID 54062670

Frequently Asked Questions

What is the IUPAC name of 3-methyl-7-propan-2-yl-2,4,5,8-tetrahydro-1H-cyclopenta[d]azepine?
The IUPAC name of 3-methyl-7-propan-2-yl-2,4,5,8-tetrahydro-1H-cyclopenta[d]azepine (CID 58179875) is 3-methyl-7-propan-2-yl-2,4,5,8-tetrahydro-1H-cyclopenta[d]azepine.
What is the SMILES notation for 3-methyl-7-propan-2-yl-2,4,5,8-tetrahydro-1H-cyclopenta[d]azepine?
The canonical SMILES for 3-methyl-7-propan-2-yl-2,4,5,8-tetrahydro-1H-cyclopenta[d]azepine is CC(C)C1=CC2=C(CCN(C)CC2)C1.
What is the InChIKey of 3-methyl-7-propan-2-yl-2,4,5,8-tetrahydro-1H-cyclopenta[d]azepine?
The InChIKey is QLIHGIVGICNEKW-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H21N/c1-10(2)13-8-11-4-6-14(3)7-5-12(11)9-13/h8,10H,4-7,9H2,1-3H3.
What are the key properties of 3-methyl-7-propan-2-yl-2,4,5,8-tetrahydro-1H-cyclopenta[d]azepine?
3-methyl-7-propan-2-yl-2,4,5,8-tetrahydro-1H-cyclopenta[d]azepine has a molecular weight of 191.32 g/mol, XLogP of 2.99, 1 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-7-propan-2-yl-2,4,5,8-tetrahydro-1H-cyclopenta[d]azepine is sourced from PubChem (CID 58179875), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).