[1-(7-bromo-6-methyl-1,3-benzodioxol-5-yl)cyclopentyl]methanamine

C14H18BrNO2 — CID 117496965

IUPAC[1-(7-bromo-6-methyl-1,3-benzodioxol-5-yl)cyclopentyl]methanamine
SMILESCc1c(C2(CN)CCCC2)cc2c(c1Br)OCO2
InChIInChI=1S/C14H18BrNO2/c1-9-10(14(7-16)4-2-3-5-14)6-11-13(12(9)15)18-8-17-11/h6H,2-5,7-8,16H2,1H3
InChIKeyWPNCAQRIYYNJMQ-UHFFFAOYSA-N
MW312.21 g/mol
LogP3.26
Rot. Bonds2

About [1-(7-bromo-6-methyl-1,3-benzodioxol-5-yl)cyclopentyl]methanamine

[1-(7-bromo-6-methyl-1,3-benzodioxol-5-yl)cyclopentyl]methanamine (PubChem CID 117496965) has the molecular formula C14H18BrNO2 and a molecular weight of 312.21 g/mol. Its IUPAC name is [1-(7-bromo-6-methyl-1,3-benzodioxol-5-yl)cyclopentyl]methanamine.

Molecular Properties

Compound Name[1-(7-bromo-6-methyl-1,3-benzodioxol-5-yl)cyclopentyl]methanamine
PubChem CID117496965
Molecular FormulaC14H18BrNO2
Molecular Weight312.21 g/mol
Exact Mass311.05
IUPAC Name[1-(7-bromo-6-methyl-1,3-benzodioxol-5-yl)cyclopentyl]methanamine
SMILESCc1c(C2(CN)CCCC2)cc2c(c1Br)OCO2
InChIInChI=1S/C14H18BrNO2/c1-9-10(14(7-16)4-2-3-5-14)6-11-13(12(9)15)18-8-17-11/h6H,2-5,7-8,16H2,1H3
InChIKeyWPNCAQRIYYNJMQ-UHFFFAOYSA-N
XLogP3.26
TPSA44.48 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.21
LogP ≤ 53.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

[1-(6-bromo-7-methyl-1,3-benzodioxol-5-yl)cyclopentyl]methanamine
CID 117496963
[1-(7-chloro-6-methyl-1,3-benzodioxol-5-yl)cyclobutyl]methanamine
CID 117387232
[1-(4-bromo-1,3-benzodioxol-5-yl)cyclohexyl]methanamine
CID 117497241
[1-(7-chloro-6-ethyl-1,3-benzodioxol-5-yl)cyclopentyl]methanamine
CID 117452651
[1-(5,6-dimethyl-1,3-benzodioxol-4-yl)cyclobutyl]methanamine
CID 117338504
6-[1-(aminomethyl)cyclohexyl]-4-fluoro-1,3-benzodioxol-5-ol
CID 117421572
[1-(7-fluoro-6-methoxy-1,3-benzodioxol-5-yl)cyclohexyl]methanamine
CID 117451462
[1-[6-(difluoromethyl)-1,3-benzodioxol-4-yl]cyclopentyl]methanamine
CID 117426300
1-(6-bromo-7-methyl-1,3-benzodioxol-5-yl)cyclopropan-1-amine
CID 84808815
[1-(6-bromo-5-methoxy-1,3-benzodioxol-4-yl)cyclobutyl]methanamine
CID 117499180
[1-(6-chloro-1,3-benzodioxol-5-yl)cyclobutyl]methanamine
CID 117351900
[1-(5-bromo-2,3-dihydro-1,4-benzodioxin-6-yl)cyclopentyl]methanamine
CID 117497247

Frequently Asked Questions

What is the IUPAC name of [1-(7-bromo-6-methyl-1,3-benzodioxol-5-yl)cyclopentyl]methanamine?
The IUPAC name of [1-(7-bromo-6-methyl-1,3-benzodioxol-5-yl)cyclopentyl]methanamine (CID 117496965) is [1-(7-bromo-6-methyl-1,3-benzodioxol-5-yl)cyclopentyl]methanamine.
What is the SMILES notation for [1-(7-bromo-6-methyl-1,3-benzodioxol-5-yl)cyclopentyl]methanamine?
The canonical SMILES for [1-(7-bromo-6-methyl-1,3-benzodioxol-5-yl)cyclopentyl]methanamine is Cc1c(C2(CN)CCCC2)cc2c(c1Br)OCO2.
What is the InChIKey of [1-(7-bromo-6-methyl-1,3-benzodioxol-5-yl)cyclopentyl]methanamine?
The InChIKey is WPNCAQRIYYNJMQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18BrNO2/c1-9-10(14(7-16)4-2-3-5-14)6-11-13(12(9)15)18-8-17-11/h6H,2-5,7-8,16H2,1H3.
What are the key properties of [1-(7-bromo-6-methyl-1,3-benzodioxol-5-yl)cyclopentyl]methanamine?
[1-(7-bromo-6-methyl-1,3-benzodioxol-5-yl)cyclopentyl]methanamine has a molecular weight of 312.21 g/mol, XLogP of 3.26, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [1-(7-bromo-6-methyl-1,3-benzodioxol-5-yl)cyclopentyl]methanamine is sourced from PubChem (CID 117496965), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).