1-(1,3-benzodioxol-5-yl)-N-ethylpropan-2-amine;hydrochloride

C12H18ClNO2 — CID 3057998

IUPAC1-(1,3-benzodioxol-5-yl)-N-ethylpropan-2-amine;hydrochloride
SMILESCCNC(C)Cc1ccc2c(c1)OCO2.Cl
InChIInChI=1S/C12H17NO2.ClH/c1-3-13-9(2)6-10-4-5-11-12(7-10)15-8-14-11;/h4-5,7,9,13H,3,6,8H2,1-2H3;1H
InChIKeyIBDIPBWIXJRJQM-UHFFFAOYSA-N
MW243.73 g/mol
LogP2.38
Rot. Bonds4

About 1-(1,3-benzodioxol-5-yl)-N-ethylpropan-2-amine;hydrochloride

1-(1,3-benzodioxol-5-yl)-N-ethylpropan-2-amine;hydrochloride (PubChem CID 3057998) has the molecular formula C12H18ClNO2 and a molecular weight of 243.73 g/mol. Its IUPAC name is 1-(1,3-benzodioxol-5-yl)-N-ethylpropan-2-amine;hydrochloride.

Molecular Properties

Compound Name1-(1,3-benzodioxol-5-yl)-N-ethylpropan-2-amine;hydrochloride
PubChem CID3057998
Molecular FormulaC12H18ClNO2
Molecular Weight243.73 g/mol
Exact Mass243.10
IUPAC Name1-(1,3-benzodioxol-5-yl)-N-ethylpropan-2-amine;hydrochloride
SMILESCCNC(C)Cc1ccc2c(c1)OCO2.Cl
InChIInChI=1S/C12H17NO2.ClH/c1-3-13-9(2)6-10-4-5-11-12(7-10)15-8-14-11;/h4-5,7,9,13H,3,6,8H2,1-2H3;1H
InChIKeyIBDIPBWIXJRJQM-UHFFFAOYSA-N
XLogP2.38
TPSA30.49 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 ≤ 52.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

(2S)-1-(1,3-benzodioxol-5-yl)-N-methylpropan-2-amine
CID 854031
(2R)-1-(1,3-benzodioxol-5-yl)-N-ethylbutan-2-amine
CID 93341377
ethyl 2-[1-(1,3-benzodioxol-5-yl)propan-2-ylamino]acetate
CID 167724083
(2S)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-propylpropan-2-amine
CID 95419422
1-(1,3-benzodioxol-5-yl)-N,N-dimethylpropan-2-amine
CID 551630
1-(1,3-benzodioxol-5-yl)-2-[1-(1,3-benzodioxol-5-yl)propan-2-ylamino]ethanone
CID 91720396
N-[1-(1,3-benzodioxol-5-yl)propan-2-yl]cyclobutanamine
CID 170759950
5-(2-methylpropyl)-1,3-benzodioxole;6-(2-methylpropyl)-2,3-dihydro-1,4-benzodioxine
CID 162024292
N-(1,3-benzodioxol-5-ylmethyl)-1-thiophen-3-ylpropan-2-amine
CID 61473215
(2R)-3-(1,3-benzodioxol-5-yl)-2-methylpropan-1-amine
CID 42325917
(2R)-3-(1,3-benzodioxol-5-yl)-2-methylpropan-1-ol
CID 16720165
(2S)-1-(1,3-benzodioxol-5-yl)butan-2-amine
CID 54579998

Frequently Asked Questions

What is the IUPAC name of 1-(1,3-benzodioxol-5-yl)-N-ethylpropan-2-amine;hydrochloride?
The IUPAC name of 1-(1,3-benzodioxol-5-yl)-N-ethylpropan-2-amine;hydrochloride (CID 3057998) is 1-(1,3-benzodioxol-5-yl)-N-ethylpropan-2-amine;hydrochloride.
What is the SMILES notation for 1-(1,3-benzodioxol-5-yl)-N-ethylpropan-2-amine;hydrochloride?
The canonical SMILES for 1-(1,3-benzodioxol-5-yl)-N-ethylpropan-2-amine;hydrochloride is CCNC(C)Cc1ccc2c(c1)OCO2.Cl.
What is the InChIKey of 1-(1,3-benzodioxol-5-yl)-N-ethylpropan-2-amine;hydrochloride?
The InChIKey is IBDIPBWIXJRJQM-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17NO2.ClH/c1-3-13-9(2)6-10-4-5-11-12(7-10)15-8-14-11;/h4-5,7,9,13H,3,6,8H2,1-2H3;1H.
What are the key properties of 1-(1,3-benzodioxol-5-yl)-N-ethylpropan-2-amine;hydrochloride?
1-(1,3-benzodioxol-5-yl)-N-ethylpropan-2-amine;hydrochloride has a molecular weight of 243.73 g/mol, XLogP of 2.38, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1,3-benzodioxol-5-yl)-N-ethylpropan-2-amine;hydrochloride is sourced from PubChem (CID 3057998), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).