[1-(4-bromo-1,3-benzodioxol-5-yl)cyclohexyl]methanamine

C14H18BrNO2 — CID 117497241

IUPAC[1-(4-bromo-1,3-benzodioxol-5-yl)cyclohexyl]methanamine
SMILESNCC1(c2ccc3c(c2Br)OCO3)CCCCC1
InChIInChI=1S/C14H18BrNO2/c15-12-10(4-5-11-13(12)18-9-17-11)14(8-16)6-2-1-3-7-14/h4-5H,1-3,6-9,16H2
InChIKeyYUMPXBLUKZNXGX-UHFFFAOYSA-N
MW312.21 g/mol
LogP3.34
Rot. Bonds2

About [1-(4-bromo-1,3-benzodioxol-5-yl)cyclohexyl]methanamine

[1-(4-bromo-1,3-benzodioxol-5-yl)cyclohexyl]methanamine (PubChem CID 117497241) has the molecular formula C14H18BrNO2 and a molecular weight of 312.21 g/mol. Its IUPAC name is [1-(4-bromo-1,3-benzodioxol-5-yl)cyclohexyl]methanamine.

Molecular Properties

Compound Name[1-(4-bromo-1,3-benzodioxol-5-yl)cyclohexyl]methanamine
PubChem CID117497241
Molecular FormulaC14H18BrNO2
Molecular Weight312.21 g/mol
Exact Mass311.05
IUPAC Name[1-(4-bromo-1,3-benzodioxol-5-yl)cyclohexyl]methanamine
SMILESNCC1(c2ccc3c(c2Br)OCO3)CCCCC1
InChIInChI=1S/C14H18BrNO2/c15-12-10(4-5-11-13(12)18-9-17-11)14(8-16)6-2-1-3-7-14/h4-5H,1-3,6-9,16H2
InChIKeyYUMPXBLUKZNXGX-UHFFFAOYSA-N
XLogP3.34
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 ≤ 53.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

[1-(5-bromo-2,3-dihydro-1,4-benzodioxin-6-yl)cyclopentyl]methanamine
CID 117497247
[1-(4-fluoro-1,3-benzodioxol-5-yl)cyclopentyl]methanamine
CID 117346782
[1-(4-methylsulfanyl-1,3-benzodioxol-5-yl)cyclohexyl]methanamine
CID 117448417
[1-(7-bromo-6-methyl-1,3-benzodioxol-5-yl)cyclopentyl]methanamine
CID 117496965
[5-[1-(aminomethyl)cyclobutyl]-1,3-benzodioxol-4-yl]boronic acid
CID 117375091
[1-(6-bromo-7-methyl-1,3-benzodioxol-5-yl)cyclopentyl]methanamine
CID 117496963
[1-(5-chloro-1,3-benzodioxol-4-yl)cyclopentyl]methanamine
CID 117387219
4-[1-(aminomethyl)cyclopentyl]-1,3-benzodioxol-5-ol
CID 117342196
[1-(5-methoxy-1,3-benzodioxol-4-yl)cyclopentyl]methanamine
CID 117376470
6-[1-(aminomethyl)cyclopentyl]-2,3-dihydro-1,4-benzodioxin-5-ol
CID 117376467
[1-(5-chloro-2,3-dihydro-1,4-benzodioxin-6-yl)cyclopentyl]methanamine
CID 117423233
6-[1-(aminomethyl)cyclohexyl]-4-fluoro-1,3-benzodioxol-5-ol
CID 117421572

Frequently Asked Questions

What is the IUPAC name of [1-(4-bromo-1,3-benzodioxol-5-yl)cyclohexyl]methanamine?
The IUPAC name of [1-(4-bromo-1,3-benzodioxol-5-yl)cyclohexyl]methanamine (CID 117497241) is [1-(4-bromo-1,3-benzodioxol-5-yl)cyclohexyl]methanamine.
What is the SMILES notation for [1-(4-bromo-1,3-benzodioxol-5-yl)cyclohexyl]methanamine?
The canonical SMILES for [1-(4-bromo-1,3-benzodioxol-5-yl)cyclohexyl]methanamine is NCC1(c2ccc3c(c2Br)OCO3)CCCCC1.
What is the InChIKey of [1-(4-bromo-1,3-benzodioxol-5-yl)cyclohexyl]methanamine?
The InChIKey is YUMPXBLUKZNXGX-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18BrNO2/c15-12-10(4-5-11-13(12)18-9-17-11)14(8-16)6-2-1-3-7-14/h4-5H,1-3,6-9,16H2.
What are the key properties of [1-(4-bromo-1,3-benzodioxol-5-yl)cyclohexyl]methanamine?
[1-(4-bromo-1,3-benzodioxol-5-yl)cyclohexyl]methanamine has a molecular weight of 312.21 g/mol, XLogP of 3.34, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [1-(4-bromo-1,3-benzodioxol-5-yl)cyclohexyl]methanamine is sourced from PubChem (CID 117497241), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).