(1S)-1-(7-methoxy-1,3-benzodioxol-5-yl)propane-1,3-diamine;hydrochloride

C11H17ClN2O3 — CID 171236126

IUPAC(1S)-1-(7-methoxy-1,3-benzodioxol-5-yl)propane-1,3-diamine;hydrochloride
SMILESCOc1cc([C@@H](N)CCN)cc2c1OCO2.Cl
InChIInChI=1S/C11H16N2O3.ClH/c1-14-9-4-7(8(13)2-3-12)5-10-11(9)16-6-15-10;/h4-5,8H,2-3,6,12-13H2,1H3;1H/t8-;/m0./s1
InChIKeyGBVQJIODGRYFLS-QRPNPIFTSA-N
MW260.72 g/mol
LogP1.19
Rot. Bonds4

About (1S)-1-(7-methoxy-1,3-benzodioxol-5-yl)propane-1,3-diamine;hydrochloride

(1S)-1-(7-methoxy-1,3-benzodioxol-5-yl)propane-1,3-diamine;hydrochloride (PubChem CID 171236126) has the molecular formula C11H17ClN2O3 and a molecular weight of 260.72 g/mol. Its IUPAC name is (1S)-1-(7-methoxy-1,3-benzodioxol-5-yl)propane-1,3-diamine;hydrochloride.

Molecular Properties

Compound Name(1S)-1-(7-methoxy-1,3-benzodioxol-5-yl)propane-1,3-diamine;hydrochloride
PubChem CID171236126
Molecular FormulaC11H17ClN2O3
Molecular Weight260.72 g/mol
Exact Mass260.09
IUPAC Name(1S)-1-(7-methoxy-1,3-benzodioxol-5-yl)propane-1,3-diamine;hydrochloride
SMILESCOc1cc([C@@H](N)CCN)cc2c1OCO2.Cl
InChIInChI=1S/C11H16N2O3.ClH/c1-14-9-4-7(8(13)2-3-12)5-10-11(9)16-6-15-10;/h4-5,8H,2-3,6,12-13H2,1H3;1H/t8-;/m0./s1
InChIKeyGBVQJIODGRYFLS-QRPNPIFTSA-N
XLogP1.19
TPSA79.73 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500260.72
LogP ≤ 51.19
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

(1S)-2-fluoro-1-(7-methoxy-1,3-benzodioxol-5-yl)ethanamine
CID 131312391
(1S)-1-(7-methoxy-1,3-benzodioxol-5-yl)but-3-en-1-amine
CID 171236136
(1S,2R)-1-amino-1-(7-methoxy-1,3-benzodioxol-5-yl)pentan-2-ol;hydrochloride
CID 171271916
(1R,2S)-1-amino-1-(7-methoxy-1,3-benzodioxol-5-yl)-5-methylhexan-2-ol;hydrochloride
CID 171266258
(1R)-1-(3,4,5-trimethoxyphenyl)propane-1,3-diamine;hydrochloride
CID 171199597
(1R,2S)-2-amino-1-cyclopropyl-2-(7-methoxy-1,3-benzodioxol-5-yl)ethanol
CID 171271899
1-(7-methoxy-1,3-benzodioxol-5-yl)hexan-1-ol
CID 113480948
methyl (3S)-3-amino-3-(7-methoxy-1,3-benzodioxol-5-yl)-2,2-dimethylpropanoate
CID 171251881
(R)-(7-methoxy-1,3-benzodioxol-5-yl)-piperidin-4-ylmethanamine;hydrochloride
CID 171314751
(1R,2S)-1-(7-methoxy-1,3-benzodioxol-5-yl)propane-1,2-diol
CID 71408272
ethyl (3S)-3-amino-2,2-difluoro-3-(7-methoxy-1,3-benzodioxol-5-yl)propanoate;hydrochloride
CID 171251884
4-[(1S)-1,3-diaminopropyl]-2,6-dimethoxyphenol
CID 171219296

Frequently Asked Questions

What is the IUPAC name of (1S)-1-(7-methoxy-1,3-benzodioxol-5-yl)propane-1,3-diamine;hydrochloride?
The IUPAC name of (1S)-1-(7-methoxy-1,3-benzodioxol-5-yl)propane-1,3-diamine;hydrochloride (CID 171236126) is (1S)-1-(7-methoxy-1,3-benzodioxol-5-yl)propane-1,3-diamine;hydrochloride.
What is the SMILES notation for (1S)-1-(7-methoxy-1,3-benzodioxol-5-yl)propane-1,3-diamine;hydrochloride?
The canonical SMILES for (1S)-1-(7-methoxy-1,3-benzodioxol-5-yl)propane-1,3-diamine;hydrochloride is COc1cc([C@@H](N)CCN)cc2c1OCO2.Cl.
What is the InChIKey of (1S)-1-(7-methoxy-1,3-benzodioxol-5-yl)propane-1,3-diamine;hydrochloride?
The InChIKey is GBVQJIODGRYFLS-QRPNPIFTSA-N. The full InChI is InChI=1S/C11H16N2O3.ClH/c1-14-9-4-7(8(13)2-3-12)5-10-11(9)16-6-15-10;/h4-5,8H,2-3,6,12-13H2,1H3;1H/t8-;/m0./s1.
What are the key properties of (1S)-1-(7-methoxy-1,3-benzodioxol-5-yl)propane-1,3-diamine;hydrochloride?
(1S)-1-(7-methoxy-1,3-benzodioxol-5-yl)propane-1,3-diamine;hydrochloride has a molecular weight of 260.72 g/mol, XLogP of 1.19, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1S)-1-(7-methoxy-1,3-benzodioxol-5-yl)propane-1,3-diamine;hydrochloride is sourced from PubChem (CID 171236126), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).