1-(3,3,8-trimethyl-2,4-dihydro-1,5-benzodioxepin-7-yl)cyclopentan-1-amine

C17H25NO2 — CID 117440829

IUPAC1-(3,3,8-trimethyl-2,4-dihydro-1,5-benzodioxepin-7-yl)cyclopentan-1-amine
SMILESCc1cc2c(cc1C1(N)CCCC1)OCC(C)(C)CO2
InChIInChI=1S/C17H25NO2/c1-12-8-14-15(20-11-16(2,3)10-19-14)9-13(12)17(18)6-4-5-7-17/h8-9H,4-7,10-11,18H2,1-3H3
InChIKeyLLRCVTSNWOMNAV-UHFFFAOYSA-N
MW275.39 g/mol
LogP3.52
Rot. Bonds1

About 1-(3,3,8-trimethyl-2,4-dihydro-1,5-benzodioxepin-7-yl)cyclopentan-1-amine

1-(3,3,8-trimethyl-2,4-dihydro-1,5-benzodioxepin-7-yl)cyclopentan-1-amine (PubChem CID 117440829) has the molecular formula C17H25NO2 and a molecular weight of 275.39 g/mol. Its IUPAC name is 1-(3,3,8-trimethyl-2,4-dihydro-1,5-benzodioxepin-7-yl)cyclopentan-1-amine.

Molecular Properties

Compound Name1-(3,3,8-trimethyl-2,4-dihydro-1,5-benzodioxepin-7-yl)cyclopentan-1-amine
PubChem CID117440829
Molecular FormulaC17H25NO2
Molecular Weight275.39 g/mol
Exact Mass275.19
IUPAC Name1-(3,3,8-trimethyl-2,4-dihydro-1,5-benzodioxepin-7-yl)cyclopentan-1-amine
SMILESCc1cc2c(cc1C1(N)CCCC1)OCC(C)(C)CO2
InChIInChI=1S/C17H25NO2/c1-12-8-14-15(20-11-16(2,3)10-19-14)9-13(12)17(18)6-4-5-7-17/h8-9H,4-7,10-11,18H2,1-3H3
InChIKeyLLRCVTSNWOMNAV-UHFFFAOYSA-N
XLogP3.52
TPSA44.48 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.39
LogP ≤ 53.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

[1-(3,3,8-trimethyl-2,4-dihydro-1,5-benzodioxepin-7-yl)cyclopentyl]methanamine
CID 117467743
1-(5-chloro-2,4-dimethylphenyl)cyclopentan-1-amine
CID 84789566
1-(5-chloro-2,4-dimethylphenyl)cyclohexan-1-amine
CID 84799014
1-(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)cyclopentan-1-amine
CID 117479966
1-(7-bromo-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)cyclopentan-1-amine
CID 117496953
1-(6-propan-2-yl-1,3-benzodioxol-5-yl)cyclohexan-1-amine
CID 117408361
7-methyl-6-(3-methyloxetan-3-yl)-2,3-dihydro-1,4-benzodioxine
CID 116876077
2-(1-aminocyclopentyl)-N,N,4,5-tetramethylaniline
CID 117112822
5-(1-aminocyclopentyl)-2-fluoro-4-methylphenol
CID 84780716
1-(4-chloro-5-fluoro-2-methylphenyl)cyclopentan-1-amine
CID 84791905
1-(7-methyl-2,3-dihydro-1,4-benzodioxin-6-yl)cyclohexane-1-carboxylic acid
CID 117442442
4-(3,3,8-trimethyl-2,4-dihydro-1,5-benzodioxepin-7-yl)butan-1-amine
CID 117413725

Frequently Asked Questions

What is the IUPAC name of 1-(3,3,8-trimethyl-2,4-dihydro-1,5-benzodioxepin-7-yl)cyclopentan-1-amine?
The IUPAC name of 1-(3,3,8-trimethyl-2,4-dihydro-1,5-benzodioxepin-7-yl)cyclopentan-1-amine (CID 117440829) is 1-(3,3,8-trimethyl-2,4-dihydro-1,5-benzodioxepin-7-yl)cyclopentan-1-amine.
What is the SMILES notation for 1-(3,3,8-trimethyl-2,4-dihydro-1,5-benzodioxepin-7-yl)cyclopentan-1-amine?
The canonical SMILES for 1-(3,3,8-trimethyl-2,4-dihydro-1,5-benzodioxepin-7-yl)cyclopentan-1-amine is Cc1cc2c(cc1C1(N)CCCC1)OCC(C)(C)CO2.
What is the InChIKey of 1-(3,3,8-trimethyl-2,4-dihydro-1,5-benzodioxepin-7-yl)cyclopentan-1-amine?
The InChIKey is LLRCVTSNWOMNAV-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H25NO2/c1-12-8-14-15(20-11-16(2,3)10-19-14)9-13(12)17(18)6-4-5-7-17/h8-9H,4-7,10-11,18H2,1-3H3.
What are the key properties of 1-(3,3,8-trimethyl-2,4-dihydro-1,5-benzodioxepin-7-yl)cyclopentan-1-amine?
1-(3,3,8-trimethyl-2,4-dihydro-1,5-benzodioxepin-7-yl)cyclopentan-1-amine has a molecular weight of 275.39 g/mol, XLogP of 3.52, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3,3,8-trimethyl-2,4-dihydro-1,5-benzodioxepin-7-yl)cyclopentan-1-amine is sourced from PubChem (CID 117440829), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).