(1R,6S)-6-(1,3-benzodioxol-5-yl)cyclohex-3-en-1-amine;hydrochloride

C13H16ClNO2 — CID 131875726

IUPAC(1R,6S)-6-(1,3-benzodioxol-5-yl)cyclohex-3-en-1-amine;hydrochloride
SMILESCl.N[C@@H]1CC=CC[C@H]1c1ccc2c(c1)OCO2
InChIInChI=1S/C13H15NO2.ClH/c14-11-4-2-1-3-10(11)9-5-6-12-13(7-9)16-8-15-12;/h1-2,5-7,10-11H,3-4,8,14H2;1H/t10-,11+;/m0./s1
InChIKeyIHVAAUURGMCWPR-VZXYPILPSA-N
MW253.73 g/mol
LogP2.60
Rot. Bonds1

About (1R,6S)-6-(1,3-benzodioxol-5-yl)cyclohex-3-en-1-amine;hydrochloride

(1R,6S)-6-(1,3-benzodioxol-5-yl)cyclohex-3-en-1-amine;hydrochloride (PubChem CID 131875726) has the molecular formula C13H16ClNO2 and a molecular weight of 253.73 g/mol. Its IUPAC name is (1R,6S)-6-(1,3-benzodioxol-5-yl)cyclohex-3-en-1-amine;hydrochloride.

Molecular Properties

Compound Name(1R,6S)-6-(1,3-benzodioxol-5-yl)cyclohex-3-en-1-amine;hydrochloride
PubChem CID131875726
Molecular FormulaC13H16ClNO2
Molecular Weight253.73 g/mol
Exact Mass253.09
IUPAC Name(1R,6S)-6-(1,3-benzodioxol-5-yl)cyclohex-3-en-1-amine;hydrochloride
SMILESCl.N[C@@H]1CC=CC[C@H]1c1ccc2c(c1)OCO2
InChIInChI=1S/C13H15NO2.ClH/c14-11-4-2-1-3-10(11)9-5-6-12-13(7-9)16-8-15-12;/h1-2,5-7,10-11H,3-4,8,14H2;1H/t10-,11+;/m0./s1
InChIKeyIHVAAUURGMCWPR-VZXYPILPSA-N
XLogP2.60
TPSA44.48 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.73
LogP ≤ 52.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze (1R,6S)-6-(1,3-benzodioxol-5-yl)cyclohex-3-en-1-amine;hydrochloride with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

[2-(1,3-benzodioxol-5-yl)cyclopropyl]methanamine
CID 62709080
2-(1,3-benzodioxol-5-yl)-4,5-dinitrosocyclohexan-1-amine
CID 599813
2-(1,3-benzodioxol-5-yl)cyclopentane-1,3-dione
CID 121015997
cis-(1R,3S)-3-(1,3-benzodioxol-5-yl)-2,2-dimethylcyclopropan-1-amine
CID 178199727
[4-(1,3-benzodioxol-5-yl)-1-methylpiperidin-3-yl]methanamine
CID 82623063
(4aR,8R,8aR)-8-(1,3-benzodioxol-5-yl)-1,4,4a,7,8,8a-hexahydroisochromen-3-one
CID 15071344
5-(2-isocyanatocyclopropyl)-1,3-benzodioxole
CID 82076677
5-[(1R,2R)-2-methylcyclohexyl]-1,3-benzodioxole
CID 50930797
(3R,4R)-3-(1,3-benzodioxol-5-yl)-4-(fluoromethyl)pyrrolidine
CID 129494013
(1R,3aR,4S,6aS)-1,4-bis(1,3-benzodioxol-5-yl)-1,3a,4,6a-tetrahydrofuro[3,4-c]furan-3,6-dione
CID 92542340
(1S,4S,5R)-5-(1,3-benzodioxol-5-yl)cyclohex-2-ene-1,4-diol
CID 53349691
2-[3-(1,3-benzodioxol-5-yl)-1-methylpyrrolidin-2-yl]ethanamine
CID 82623042

Frequently Asked Questions

What is the IUPAC name of (1R,6S)-6-(1,3-benzodioxol-5-yl)cyclohex-3-en-1-amine;hydrochloride?
The IUPAC name of (1R,6S)-6-(1,3-benzodioxol-5-yl)cyclohex-3-en-1-amine;hydrochloride (CID 131875726) is (1R,6S)-6-(1,3-benzodioxol-5-yl)cyclohex-3-en-1-amine;hydrochloride.
What is the SMILES notation for (1R,6S)-6-(1,3-benzodioxol-5-yl)cyclohex-3-en-1-amine;hydrochloride?
The canonical SMILES for (1R,6S)-6-(1,3-benzodioxol-5-yl)cyclohex-3-en-1-amine;hydrochloride is Cl.N[C@@H]1CC=CC[C@H]1c1ccc2c(c1)OCO2.
What is the InChIKey of (1R,6S)-6-(1,3-benzodioxol-5-yl)cyclohex-3-en-1-amine;hydrochloride?
The InChIKey is IHVAAUURGMCWPR-VZXYPILPSA-N. The full InChI is InChI=1S/C13H15NO2.ClH/c14-11-4-2-1-3-10(11)9-5-6-12-13(7-9)16-8-15-12;/h1-2,5-7,10-11H,3-4,8,14H2;1H/t10-,11+;/m0./s1.
What are the key properties of (1R,6S)-6-(1,3-benzodioxol-5-yl)cyclohex-3-en-1-amine;hydrochloride?
(1R,6S)-6-(1,3-benzodioxol-5-yl)cyclohex-3-en-1-amine;hydrochloride has a molecular weight of 253.73 g/mol, XLogP of 2.60, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,6S)-6-(1,3-benzodioxol-5-yl)cyclohex-3-en-1-amine;hydrochloride is sourced from PubChem (CID 131875726), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).