[1-(3,3,8-trimethyl-2,4-dihydro-1,5-benzodioxepin-7-yl)cyclopentyl]methanamine

C18H27NO2 — CID 117467743

IUPAC[1-(3,3,8-trimethyl-2,4-dihydro-1,5-benzodioxepin-7-yl)cyclopentyl]methanamine
SMILESCc1cc2c(cc1C1(CN)CCCC1)OCC(C)(C)CO2
InChIInChI=1S/C18H27NO2/c1-13-8-15-16(21-12-17(2,3)11-20-15)9-14(13)18(10-19)6-4-5-7-18/h8-9H,4-7,10-12,19H2,1-3H3
InChIKeyHTTIQJHXJJLLFH-UHFFFAOYSA-N
MW289.42 g/mol
LogP3.56
Rot. Bonds2

About [1-(3,3,8-trimethyl-2,4-dihydro-1,5-benzodioxepin-7-yl)cyclopentyl]methanamine

[1-(3,3,8-trimethyl-2,4-dihydro-1,5-benzodioxepin-7-yl)cyclopentyl]methanamine (PubChem CID 117467743) has the molecular formula C18H27NO2 and a molecular weight of 289.42 g/mol. Its IUPAC name is [1-(3,3,8-trimethyl-2,4-dihydro-1,5-benzodioxepin-7-yl)cyclopentyl]methanamine.

Molecular Properties

Compound Name[1-(3,3,8-trimethyl-2,4-dihydro-1,5-benzodioxepin-7-yl)cyclopentyl]methanamine
PubChem CID117467743
Molecular FormulaC18H27NO2
Molecular Weight289.42 g/mol
Exact Mass289.20
IUPAC Name[1-(3,3,8-trimethyl-2,4-dihydro-1,5-benzodioxepin-7-yl)cyclopentyl]methanamine
SMILESCc1cc2c(cc1C1(CN)CCCC1)OCC(C)(C)CO2
InChIInChI=1S/C18H27NO2/c1-13-8-15-16(21-12-17(2,3)11-20-15)9-14(13)18(10-19)6-4-5-7-18/h8-9H,4-7,10-12,19H2,1-3H3
InChIKeyHTTIQJHXJJLLFH-UHFFFAOYSA-N
XLogP3.56
TPSA44.48 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.42
LogP ≤ 53.56
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)cyclopentan-1-amine
CID 117440829
[1-(7-methyl-2,3-dihydro-1,4-benzodioxin-6-yl)cyclopropyl]methanamine
CID 82493830
[3-(7-methyl-2,3-dihydro-1,4-benzodioxin-6-yl)oxetan-3-yl]methanamine
CID 116829634
[1-(4-bromo-2,5-dimethylphenyl)cyclopentyl]methanamine
CID 84812408
[1-(2,5-dimethylphenyl)cyclopentyl]methanamine
CID 82491829
[1-[7-(1,1-difluoroethyl)-3,4-dihydro-2H-1,5-benzodioxepin-8-yl]cyclopentyl]methanamine
CID 117496246
[1-[6-(trifluoromethyl)-2,3-dihydro-1,4-benzodioxin-7-yl]cyclopentyl]methanamine
CID 117485431
[1-(5-chloro-4-fluoro-2-methylphenyl)cyclopentyl]methanamine
CID 117356576
[1-[7-(1-fluoroethyl)-2,3-dihydro-1,4-benzodioxin-6-yl]cyclopentyl]methanamine
CID 117448091
4-(3,3,8-trimethyl-2,4-dihydro-1,5-benzodioxepin-7-yl)butan-1-amine
CID 117413725
N-methyl-1-[1-(6-methyl-1,3-benzodioxol-5-yl)cyclobutyl]methanamine
CID 116963674
[1-(7-bromo-6-methyl-1,3-benzodioxol-5-yl)cyclopentyl]methanamine
CID 117496965

Frequently Asked Questions

What is the IUPAC name of [1-(3,3,8-trimethyl-2,4-dihydro-1,5-benzodioxepin-7-yl)cyclopentyl]methanamine?
The IUPAC name of [1-(3,3,8-trimethyl-2,4-dihydro-1,5-benzodioxepin-7-yl)cyclopentyl]methanamine (CID 117467743) is [1-(3,3,8-trimethyl-2,4-dihydro-1,5-benzodioxepin-7-yl)cyclopentyl]methanamine.
What is the SMILES notation for [1-(3,3,8-trimethyl-2,4-dihydro-1,5-benzodioxepin-7-yl)cyclopentyl]methanamine?
The canonical SMILES for [1-(3,3,8-trimethyl-2,4-dihydro-1,5-benzodioxepin-7-yl)cyclopentyl]methanamine is Cc1cc2c(cc1C1(CN)CCCC1)OCC(C)(C)CO2.
What is the InChIKey of [1-(3,3,8-trimethyl-2,4-dihydro-1,5-benzodioxepin-7-yl)cyclopentyl]methanamine?
The InChIKey is HTTIQJHXJJLLFH-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H27NO2/c1-13-8-15-16(21-12-17(2,3)11-20-15)9-14(13)18(10-19)6-4-5-7-18/h8-9H,4-7,10-12,19H2,1-3H3.
What are the key properties of [1-(3,3,8-trimethyl-2,4-dihydro-1,5-benzodioxepin-7-yl)cyclopentyl]methanamine?
[1-(3,3,8-trimethyl-2,4-dihydro-1,5-benzodioxepin-7-yl)cyclopentyl]methanamine has a molecular weight of 289.42 g/mol, XLogP of 3.56, 2 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)cyclopentyl]methanamine is sourced from PubChem (CID 117467743), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).