(1S)-1-(1,3-benzodioxol-5-yl)pentan-1-amine;hydrochloride

C12H18ClNO2 — CID 171236418

IUPAC(1S)-1-(1,3-benzodioxol-5-yl)pentan-1-amine;hydrochloride
SMILESCCCC[C@H](N)c1ccc2c(c1)OCO2.Cl
InChIInChI=1S/C12H17NO2.ClH/c1-2-3-4-10(13)9-5-6-11-12(7-9)15-8-14-11;/h5-7,10H,2-4,8,13H2,1H3;1H/t10-;/m0./s1
InChIKeyXDRNFPCQYBERJD-PPHPATTJSA-N
MW243.73 g/mol
LogP3.03
Rot. Bonds4

About (1S)-1-(1,3-benzodioxol-5-yl)pentan-1-amine;hydrochloride

(1S)-1-(1,3-benzodioxol-5-yl)pentan-1-amine;hydrochloride (PubChem CID 171236418) has the molecular formula C12H18ClNO2 and a molecular weight of 243.73 g/mol. Its IUPAC name is (1S)-1-(1,3-benzodioxol-5-yl)pentan-1-amine;hydrochloride.

Molecular Properties

Compound Name(1S)-1-(1,3-benzodioxol-5-yl)pentan-1-amine;hydrochloride
PubChem CID171236418
Molecular FormulaC12H18ClNO2
Molecular Weight243.73 g/mol
Exact Mass243.10
IUPAC Name(1S)-1-(1,3-benzodioxol-5-yl)pentan-1-amine;hydrochloride
SMILESCCCC[C@H](N)c1ccc2c(c1)OCO2.Cl
InChIInChI=1S/C12H17NO2.ClH/c1-2-3-4-10(13)9-5-6-11-12(7-9)15-8-14-11;/h5-7,10H,2-4,8,13H2,1H3;1H/t10-;/m0./s1
InChIKeyXDRNFPCQYBERJD-PPHPATTJSA-N
XLogP3.03
TPSA44.48 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500243.73
LogP ≤ 53.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

(1S)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)hexan-1-amine
CID 28979698
3-amino-3-(1,3-benzodioxol-5-yl)propan-1-ol;hydrochloride
CID 43865922
5-[(3S)-heptan-3-yl]-1,3-benzodioxole
CID 142262614
1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)nonan-1-amine
CID 65447814
1-(1,3-benzodioxol-5-yl)-4-methylpentane-1,4-diamine
CID 116934734
(1S)-1-(1,3-benzodioxol-5-yl)ethane-1,2-diamine
CID 55278725
5-amino-5-(1,3-benzodioxol-5-yl)pentanoic acid
CID 82367144
1-(2,3-dihydro-1-benzofuran-5-yl)pentan-1-amine;hydrochloride
CID 86262922
1-(1,3-benzodioxol-5-yl)-3-methylbutan-1-amine
CID 82048703
(1R)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)butane-1,4-diamine;hydrochloride
CID 171207035
(1S)-1-(2,2-difluoro-1,3-benzodioxol-5-yl)pentan-1-amine;hydrochloride
CID 171235309
(1R)-1-(1,3-benzodioxol-5-yl)-2-cyclopropylethanamine;hydrochloride
CID 171216786

Frequently Asked Questions

What is the IUPAC name of (1S)-1-(1,3-benzodioxol-5-yl)pentan-1-amine;hydrochloride?
The IUPAC name of (1S)-1-(1,3-benzodioxol-5-yl)pentan-1-amine;hydrochloride (CID 171236418) is (1S)-1-(1,3-benzodioxol-5-yl)pentan-1-amine;hydrochloride.
What is the SMILES notation for (1S)-1-(1,3-benzodioxol-5-yl)pentan-1-amine;hydrochloride?
The canonical SMILES for (1S)-1-(1,3-benzodioxol-5-yl)pentan-1-amine;hydrochloride is CCCC[C@H](N)c1ccc2c(c1)OCO2.Cl.
What is the InChIKey of (1S)-1-(1,3-benzodioxol-5-yl)pentan-1-amine;hydrochloride?
The InChIKey is XDRNFPCQYBERJD-PPHPATTJSA-N. The full InChI is InChI=1S/C12H17NO2.ClH/c1-2-3-4-10(13)9-5-6-11-12(7-9)15-8-14-11;/h5-7,10H,2-4,8,13H2,1H3;1H/t10-;/m0./s1.
What are the key properties of (1S)-1-(1,3-benzodioxol-5-yl)pentan-1-amine;hydrochloride?
(1S)-1-(1,3-benzodioxol-5-yl)pentan-1-amine;hydrochloride has a molecular weight of 243.73 g/mol, XLogP of 3.03, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1S)-1-(1,3-benzodioxol-5-yl)pentan-1-amine;hydrochloride is sourced from PubChem (CID 171236418), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).