(1R)-1-(6-chloro-1,3-benzodioxol-5-yl)-4-methylpentan-1-amine;hydrochloride

C13H19Cl2NO2 — CID 171215167

IUPAC(1R)-1-(6-chloro-1,3-benzodioxol-5-yl)-4-methylpentan-1-amine;hydrochloride
SMILESCC(C)CC[C@@H](N)c1cc2c(cc1Cl)OCO2.Cl
InChIInChI=1S/C13H18ClNO2.ClH/c1-8(2)3-4-11(15)9-5-12-13(6-10(9)14)17-7-16-12;/h5-6,8,11H,3-4,7,15H2,1-2H3;1H/t11-;/m1./s1
InChIKeyRGVFKICFQHANPR-RFVHGSKJSA-N
MW292.21 g/mol
LogP3.93
Rot. Bonds4

About (1R)-1-(6-chloro-1,3-benzodioxol-5-yl)-4-methylpentan-1-amine;hydrochloride

(1R)-1-(6-chloro-1,3-benzodioxol-5-yl)-4-methylpentan-1-amine;hydrochloride (PubChem CID 171215167) has the molecular formula C13H19Cl2NO2 and a molecular weight of 292.21 g/mol. Its IUPAC name is (1R)-1-(6-chloro-1,3-benzodioxol-5-yl)-4-methylpentan-1-amine;hydrochloride.

Molecular Properties

Compound Name(1R)-1-(6-chloro-1,3-benzodioxol-5-yl)-4-methylpentan-1-amine;hydrochloride
PubChem CID171215167
Molecular FormulaC13H19Cl2NO2
Molecular Weight292.21 g/mol
Exact Mass291.08
IUPAC Name(1R)-1-(6-chloro-1,3-benzodioxol-5-yl)-4-methylpentan-1-amine;hydrochloride
SMILESCC(C)CC[C@@H](N)c1cc2c(cc1Cl)OCO2.Cl
InChIInChI=1S/C13H18ClNO2.ClH/c1-8(2)3-4-11(15)9-5-12-13(6-10(9)14)17-7-16-12;/h5-6,8,11H,3-4,7,15H2,1-2H3;1H/t11-;/m1./s1
InChIKeyRGVFKICFQHANPR-RFVHGSKJSA-N
XLogP3.93
TPSA44.48 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.21
LogP ≤ 53.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

(1S,2R)-1-amino-1-(6-chloro-1,3-benzodioxol-5-yl)-5-methylhexan-2-ol;hydrochloride
CID 171271371
(1R)-1-(6-chloro-1,3-benzodioxol-5-yl)propan-1-amine;hydrochloride
CID 171215133
(1R)-1-(6-chloro-1,3-benzodioxol-5-yl)pent-4-en-1-amine;hydrochloride
CID 171215162
ethyl (3S)-3-amino-3-(6-chloro-1,3-benzodioxol-5-yl)propanoate;hydrochloride
CID 171234805
3-(6-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)butan-1-amine
CID 117356386
(1R)-1-(6-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)ethanamine
CID 82758605
(1R)-1-(2,4-dichlorophenyl)-4-methylpentan-1-amine;hydrochloride
CID 171212560
(1R)-1-(6-bromo-1,3-benzodioxol-5-yl)butan-1-amine;hydrochloride
CID 171213180
(1S)-1-(6-bromo-1,3-benzodioxol-5-yl)propane-1,3-diamine;hydrochloride
CID 171232792
1-(6-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)-3-phenylpropan-1-amine
CID 43330426
1-(6-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)-3-cyclopentylpropan-1-amine
CID 43152782
1-(6-chloro-1,3-benzodioxol-5-yl)butan-1-ol
CID 83988195

Frequently Asked Questions

What is the IUPAC name of (1R)-1-(6-chloro-1,3-benzodioxol-5-yl)-4-methylpentan-1-amine;hydrochloride?
The IUPAC name of (1R)-1-(6-chloro-1,3-benzodioxol-5-yl)-4-methylpentan-1-amine;hydrochloride (CID 171215167) is (1R)-1-(6-chloro-1,3-benzodioxol-5-yl)-4-methylpentan-1-amine;hydrochloride.
What is the SMILES notation for (1R)-1-(6-chloro-1,3-benzodioxol-5-yl)-4-methylpentan-1-amine;hydrochloride?
The canonical SMILES for (1R)-1-(6-chloro-1,3-benzodioxol-5-yl)-4-methylpentan-1-amine;hydrochloride is CC(C)CC[C@@H](N)c1cc2c(cc1Cl)OCO2.Cl.
What is the InChIKey of (1R)-1-(6-chloro-1,3-benzodioxol-5-yl)-4-methylpentan-1-amine;hydrochloride?
The InChIKey is RGVFKICFQHANPR-RFVHGSKJSA-N. The full InChI is InChI=1S/C13H18ClNO2.ClH/c1-8(2)3-4-11(15)9-5-12-13(6-10(9)14)17-7-16-12;/h5-6,8,11H,3-4,7,15H2,1-2H3;1H/t11-;/m1./s1.
What are the key properties of (1R)-1-(6-chloro-1,3-benzodioxol-5-yl)-4-methylpentan-1-amine;hydrochloride?
(1R)-1-(6-chloro-1,3-benzodioxol-5-yl)-4-methylpentan-1-amine;hydrochloride has a molecular weight of 292.21 g/mol, XLogP of 3.93, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1R)-1-(6-chloro-1,3-benzodioxol-5-yl)-4-methylpentan-1-amine;hydrochloride is sourced from PubChem (CID 171215167), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).