(S)-1,3-benzodioxol-5-yl(cyclohexyl)methanamine;hydrochloride

C14H20ClNO2 — CID 171236430

IUPAC(S)-1,3-benzodioxol-5-yl(cyclohexyl)methanamine;hydrochloride
SMILESCl.N[C@H](c1ccc2c(c1)OCO2)C1CCCCC1
InChIInChI=1S/C14H19NO2.ClH/c15-14(10-4-2-1-3-5-10)11-6-7-12-13(8-11)17-9-16-12;/h6-8,10,14H,1-5,9,15H2;1H/t14-;/m0./s1
InChIKeyOLILRILPXPOVAD-UQKRIMTDSA-N
MW269.77 g/mol
LogP3.42
Rot. Bonds2

About (S)-1,3-benzodioxol-5-yl(cyclohexyl)methanamine;hydrochloride

(S)-1,3-benzodioxol-5-yl(cyclohexyl)methanamine;hydrochloride (PubChem CID 171236430) has the molecular formula C14H20ClNO2 and a molecular weight of 269.77 g/mol. Its IUPAC name is (S)-1,3-benzodioxol-5-yl(cyclohexyl)methanamine;hydrochloride.

Molecular Properties

Compound Name(S)-1,3-benzodioxol-5-yl(cyclohexyl)methanamine;hydrochloride
PubChem CID171236430
Molecular FormulaC14H20ClNO2
Molecular Weight269.77 g/mol
Exact Mass269.12
IUPAC Name(S)-1,3-benzodioxol-5-yl(cyclohexyl)methanamine;hydrochloride
SMILESCl.N[C@H](c1ccc2c(c1)OCO2)C1CCCCC1
InChIInChI=1S/C14H19NO2.ClH/c15-14(10-4-2-1-3-5-10)11-6-7-12-13(8-11)17-9-16-12;/h6-8,10,14H,1-5,9,15H2;1H/t14-;/m0./s1
InChIKeyOLILRILPXPOVAD-UQKRIMTDSA-N
XLogP3.42
TPSA44.48 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.77
LogP ≤ 53.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

1,3-benzodioxol-5-yl(cycloheptyl)methanamine
CID 82931380
cyclooctyl(2,3-dihydro-1,4-benzodioxin-6-yl)methanamine
CID 65018205
1,3-benzodioxol-5-yl(cycloheptyl)methanol
CID 82929316
cyclooctyl(2,3-dihydro-1-benzofuran-5-yl)methanamine
CID 65018642
(S)-cyclohexyl(2,3-dihydro-1-benzofuran-5-yl)methanamine
CID 28500273
(1R)-1-(1,3-benzodioxol-5-yl)-2-cyclopropylethanamine;hydrochloride
CID 171216786
cyclooctyl(1,3-dihydro-2-benzofuran-5-yl)methanamine
CID 65018267
N-[1-(1,3-benzodioxol-5-yl)ethyl]cyclohexanamine
CID 43189952
(R)-cyclobutyl-(2,2-difluoro-1,3-benzodioxol-5-yl)methanamine;hydrochloride
CID 171215690
1-(1,3-benzodioxol-5-yl)-2-(cyclooctylamino)ethanol
CID 60896946
(R)-cyclohexyl-(3,4-dimethylphenyl)methanamine;hydrochloride
CID 171200491
cyclopentyl(2,3-dihydro-1,4-benzodioxin-6-yl)methanol
CID 61086943

Frequently Asked Questions

What is the IUPAC name of (S)-1,3-benzodioxol-5-yl(cyclohexyl)methanamine;hydrochloride?
The IUPAC name of (S)-1,3-benzodioxol-5-yl(cyclohexyl)methanamine;hydrochloride (CID 171236430) is (S)-1,3-benzodioxol-5-yl(cyclohexyl)methanamine;hydrochloride.
What is the SMILES notation for (S)-1,3-benzodioxol-5-yl(cyclohexyl)methanamine;hydrochloride?
The canonical SMILES for (S)-1,3-benzodioxol-5-yl(cyclohexyl)methanamine;hydrochloride is Cl.N[C@H](c1ccc2c(c1)OCO2)C1CCCCC1.
What is the InChIKey of (S)-1,3-benzodioxol-5-yl(cyclohexyl)methanamine;hydrochloride?
The InChIKey is OLILRILPXPOVAD-UQKRIMTDSA-N. The full InChI is InChI=1S/C14H19NO2.ClH/c15-14(10-4-2-1-3-5-10)11-6-7-12-13(8-11)17-9-16-12;/h6-8,10,14H,1-5,9,15H2;1H/t14-;/m0./s1.
What are the key properties of (S)-1,3-benzodioxol-5-yl(cyclohexyl)methanamine;hydrochloride?
(S)-1,3-benzodioxol-5-yl(cyclohexyl)methanamine;hydrochloride has a molecular weight of 269.77 g/mol, XLogP of 3.42, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (S)-1,3-benzodioxol-5-yl(cyclohexyl)methanamine;hydrochloride is sourced from PubChem (CID 171236430), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).