(1R,2S)-2-amino-2-(6-chloro-1,3-benzodioxol-5-yl)-1-cyclopentylethanol

C14H18ClNO3 — CID 171271354

IUPAC(1R,2S)-2-amino-2-(6-chloro-1,3-benzodioxol-5-yl)-1-cyclopentylethanol
SMILESN[C@@H](c1cc2c(cc1Cl)OCO2)[C@H](O)C1CCCC1
InChIInChI=1S/C14H18ClNO3/c15-10-6-12-11(18-7-19-12)5-9(10)13(16)14(17)8-3-1-2-4-8/h5-6,8,13-14,17H,1-4,7,16H2/t13-,14+/m0/s1
InChIKeyGBICTRFLKFVSFA-UONOGXRCSA-N
MW283.76 g/mol
LogP2.62
Rot. Bonds3

About (1R,2S)-2-amino-2-(6-chloro-1,3-benzodioxol-5-yl)-1-cyclopentylethanol

(1R,2S)-2-amino-2-(6-chloro-1,3-benzodioxol-5-yl)-1-cyclopentylethanol (PubChem CID 171271354) has the molecular formula C14H18ClNO3 and a molecular weight of 283.76 g/mol. Its IUPAC name is (1R,2S)-2-amino-2-(6-chloro-1,3-benzodioxol-5-yl)-1-cyclopentylethanol.

Molecular Properties

Compound Name(1R,2S)-2-amino-2-(6-chloro-1,3-benzodioxol-5-yl)-1-cyclopentylethanol
PubChem CID171271354
Molecular FormulaC14H18ClNO3
Molecular Weight283.76 g/mol
Exact Mass283.10
IUPAC Name(1R,2S)-2-amino-2-(6-chloro-1,3-benzodioxol-5-yl)-1-cyclopentylethanol
SMILESN[C@@H](c1cc2c(cc1Cl)OCO2)[C@H](O)C1CCCC1
InChIInChI=1S/C14H18ClNO3/c15-10-6-12-11(18-7-19-12)5-9(10)13(16)14(17)8-3-1-2-4-8/h5-6,8,13-14,17H,1-4,7,16H2/t13-,14+/m0/s1
InChIKeyGBICTRFLKFVSFA-UONOGXRCSA-N
XLogP2.62
TPSA64.71 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.76
LogP ≤ 52.62
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

(6-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)-cyclopentylmethanamine
CID 43152791
(1R,2S)-2-amino-1-cyclopentyl-2-(2,4-dichlorophenyl)ethanol;hydrochloride
CID 171162618
(7-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)-cyclopentylmethanamine
CID 43152830
(1S,2R)-1-amino-1-(6-chloro-1,3-benzodioxol-5-yl)hexan-2-ol
CID 171271368
(1S,2R)-1-amino-1-(6-chloro-1,3-benzodioxol-5-yl)-5-methylhexan-2-ol;hydrochloride
CID 171271371
2-[(1S,2R)-1-amino-2-cyclohexyl-2-hydroxyethyl]-4,6-dichlorophenol
CID 171162019
(1R,2S)-2-amino-2-(2-amino-5-chlorophenyl)-1-cyclopentylethanol;hydrochloride
CID 171270956
1-[(R)-(6-chloro-1,3-benzodioxol-5-yl)-cyclobutylmethyl]piperazine;dihydrochloride
CID 171296062
(7-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)-cyclopropylmethanamine
CID 43152826
(1S,2R)-2-amino-2-[2-chloro-5-(trifluoromethyl)phenyl]-1-cyclohexylethanol
CID 171160024
1-(6-chloro-1,3-benzodioxol-5-yl)propan-1-ol
CID 83988194
(1R)-1-(6-chloro-1,3-benzodioxol-5-yl)prop-2-en-1-amine
CID 131223734

Frequently Asked Questions

What is the IUPAC name of (1R,2S)-2-amino-2-(6-chloro-1,3-benzodioxol-5-yl)-1-cyclopentylethanol?
The IUPAC name of (1R,2S)-2-amino-2-(6-chloro-1,3-benzodioxol-5-yl)-1-cyclopentylethanol (CID 171271354) is (1R,2S)-2-amino-2-(6-chloro-1,3-benzodioxol-5-yl)-1-cyclopentylethanol.
What is the SMILES notation for (1R,2S)-2-amino-2-(6-chloro-1,3-benzodioxol-5-yl)-1-cyclopentylethanol?
The canonical SMILES for (1R,2S)-2-amino-2-(6-chloro-1,3-benzodioxol-5-yl)-1-cyclopentylethanol is N[C@@H](c1cc2c(cc1Cl)OCO2)[C@H](O)C1CCCC1.
What is the InChIKey of (1R,2S)-2-amino-2-(6-chloro-1,3-benzodioxol-5-yl)-1-cyclopentylethanol?
The InChIKey is GBICTRFLKFVSFA-UONOGXRCSA-N. The full InChI is InChI=1S/C14H18ClNO3/c15-10-6-12-11(18-7-19-12)5-9(10)13(16)14(17)8-3-1-2-4-8/h5-6,8,13-14,17H,1-4,7,16H2/t13-,14+/m0/s1.
What are the key properties of (1R,2S)-2-amino-2-(6-chloro-1,3-benzodioxol-5-yl)-1-cyclopentylethanol?
(1R,2S)-2-amino-2-(6-chloro-1,3-benzodioxol-5-yl)-1-cyclopentylethanol has a molecular weight of 283.76 g/mol, XLogP of 2.62, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,2S)-2-amino-2-(6-chloro-1,3-benzodioxol-5-yl)-1-cyclopentylethanol is sourced from PubChem (CID 171271354), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).