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

C10H13Cl2NO2 — CID 171215133

IUPAC(1R)-1-(6-chloro-1,3-benzodioxol-5-yl)propan-1-amine;hydrochloride
SMILESCC[C@@H](N)c1cc2c(cc1Cl)OCO2.Cl
InChIInChI=1S/C10H12ClNO2.ClH/c1-2-8(12)6-3-9-10(4-7(6)11)14-5-13-9;/h3-4,8H,2,5,12H2,1H3;1H/t8-;/m1./s1
InChIKeyVQWAWAUQEGNNKK-DDWIOCJRSA-N
MW250.12 g/mol
LogP2.90
Rot. Bonds2

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

(1R)-1-(6-chloro-1,3-benzodioxol-5-yl)propan-1-amine;hydrochloride (PubChem CID 171215133) has the molecular formula C10H13Cl2NO2 and a molecular weight of 250.12 g/mol. Its IUPAC name is (1R)-1-(6-chloro-1,3-benzodioxol-5-yl)propan-1-amine;hydrochloride.

Molecular Properties

Compound Name(1R)-1-(6-chloro-1,3-benzodioxol-5-yl)propan-1-amine;hydrochloride
PubChem CID171215133
Molecular FormulaC10H13Cl2NO2
Molecular Weight250.12 g/mol
Exact Mass249.03
IUPAC Name(1R)-1-(6-chloro-1,3-benzodioxol-5-yl)propan-1-amine;hydrochloride
SMILESCC[C@@H](N)c1cc2c(cc1Cl)OCO2.Cl
InChIInChI=1S/C10H12ClNO2.ClH/c1-2-8(12)6-3-9-10(4-7(6)11)14-5-13-9;/h3-4,8H,2,5,12H2,1H3;1H/t8-;/m1./s1
InChIKeyVQWAWAUQEGNNKK-DDWIOCJRSA-N
XLogP2.90
TPSA44.48 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.12
LogP ≤ 52.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

(1R)-1-(6-chloro-1,3-benzodioxol-5-yl)-4-methylpentan-1-amine;hydrochloride
CID 171215167
ethyl (3S)-3-amino-3-(6-chloro-1,3-benzodioxol-5-yl)propanoate;hydrochloride
CID 171234805
1-(6-chloro-1,3-benzodioxol-5-yl)propan-1-ol
CID 83988194
(1R)-1-(6-chloro-1,3-benzodioxol-5-yl)pent-4-en-1-amine;hydrochloride
CID 171215162
(1R)-1-(6-nitro-1,3-benzodioxol-5-yl)propan-1-amine
CID 131422553
1-(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)propan-1-amine
CID 43131945
1-(6-chloro-1,3-benzodioxol-5-yl)butan-1-ol
CID 83988195
(1S,2R)-1-amino-1-(6-chloro-1,3-benzodioxol-5-yl)-5-methylhexan-2-ol;hydrochloride
CID 171271371
(1S,2R)-1-amino-1-(6-chloro-1,3-benzodioxol-5-yl)hexan-2-ol
CID 171271368
(1R)-1-(6-chloro-1,3-benzodioxol-5-yl)prop-2-en-1-amine
CID 131223734
(1R)-1-(6-bromo-1,3-benzodioxol-5-yl)butan-1-amine;hydrochloride
CID 171213180
methyl (2S)-2-amino-2-(6-chloro-1,3-benzodioxol-5-yl)acetate
CID 131278092

Frequently Asked Questions

What is the IUPAC name of (1R)-1-(6-chloro-1,3-benzodioxol-5-yl)propan-1-amine;hydrochloride?
The IUPAC name of (1R)-1-(6-chloro-1,3-benzodioxol-5-yl)propan-1-amine;hydrochloride (CID 171215133) is (1R)-1-(6-chloro-1,3-benzodioxol-5-yl)propan-1-amine;hydrochloride.
What is the SMILES notation for (1R)-1-(6-chloro-1,3-benzodioxol-5-yl)propan-1-amine;hydrochloride?
The canonical SMILES for (1R)-1-(6-chloro-1,3-benzodioxol-5-yl)propan-1-amine;hydrochloride is CC[C@@H](N)c1cc2c(cc1Cl)OCO2.Cl.
What is the InChIKey of (1R)-1-(6-chloro-1,3-benzodioxol-5-yl)propan-1-amine;hydrochloride?
The InChIKey is VQWAWAUQEGNNKK-DDWIOCJRSA-N. The full InChI is InChI=1S/C10H12ClNO2.ClH/c1-2-8(12)6-3-9-10(4-7(6)11)14-5-13-9;/h3-4,8H,2,5,12H2,1H3;1H/t8-;/m1./s1.
What are the key properties of (1R)-1-(6-chloro-1,3-benzodioxol-5-yl)propan-1-amine;hydrochloride?
(1R)-1-(6-chloro-1,3-benzodioxol-5-yl)propan-1-amine;hydrochloride has a molecular weight of 250.12 g/mol, XLogP of 2.90, 2 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)propan-1-amine;hydrochloride is sourced from PubChem (CID 171215133), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).