(1R,2S)-4,6-dichloro-1-[2-(1,3-dioxolan-2-yl)ethyl-methylamino]-2,3-dihydro-1H-inden-2-ol

C15H19Cl2NO3 — CID 99604371

IUPAC(1R,2S)-4,6-dichloro-1-[2-(1,3-dioxolan-2-yl)ethyl-methylamino]-2,3-dihydro-1H-inden-2-ol
SMILESCN(CCC1OCCO1)[C@@H]1c2cc(Cl)cc(Cl)c2C[C@@H]1O
InChIInChI=1S/C15H19Cl2NO3/c1-18(3-2-14-20-4-5-21-14)15-11-6-9(16)7-12(17)10(11)8-13(15)19/h6-7,13-15,19H,2-5,8H2,1H3/t13-,15+/m0/s1
InChIKeyUDUITLRQYCVITD-DZGCQCFKSA-N
MW332.23 g/mol
LogP2.65
Rot. Bonds4

About (1R,2S)-4,6-dichloro-1-[2-(1,3-dioxolan-2-yl)ethyl-methylamino]-2,3-dihydro-1H-inden-2-ol

(1R,2S)-4,6-dichloro-1-[2-(1,3-dioxolan-2-yl)ethyl-methylamino]-2,3-dihydro-1H-inden-2-ol (PubChem CID 99604371) has the molecular formula C15H19Cl2NO3 and a molecular weight of 332.23 g/mol. Its IUPAC name is (1R,2S)-4,6-dichloro-1-[2-(1,3-dioxolan-2-yl)ethyl-methylamino]-2,3-dihydro-1H-inden-2-ol.

Molecular Properties

Compound Name(1R,2S)-4,6-dichloro-1-[2-(1,3-dioxolan-2-yl)ethyl-methylamino]-2,3-dihydro-1H-inden-2-ol
PubChem CID99604371
Molecular FormulaC15H19Cl2NO3
Molecular Weight332.23 g/mol
Exact Mass331.07
IUPAC Name(1R,2S)-4,6-dichloro-1-[2-(1,3-dioxolan-2-yl)ethyl-methylamino]-2,3-dihydro-1H-inden-2-ol
SMILESCN(CCC1OCCO1)[C@@H]1c2cc(Cl)cc(Cl)c2C[C@@H]1O
InChIInChI=1S/C15H19Cl2NO3/c1-18(3-2-14-20-4-5-21-14)15-11-6-9(16)7-12(17)10(11)8-13(15)19/h6-7,13-15,19H,2-5,8H2,1H3/t13-,15+/m0/s1
InChIKeyUDUITLRQYCVITD-DZGCQCFKSA-N
XLogP2.65
TPSA41.93 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.23
LogP ≤ 52.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

4,6-dichloro-1-[methyl(3-methylbutyl)amino]-2,3-dihydro-1H-inden-2-ol
CID 112841472
4-[[(1S,2R)-4,6-dichloro-2-hydroxy-2,3-dihydro-1H-inden-1-yl]-methylamino]butanenitrile
CID 124802998
2-[[(1R,2S)-4,6-dichloro-2-hydroxy-2,3-dihydro-1H-inden-1-yl]-methylamino]acetonitrile
CID 94444869
N-[3-[[(1S,2S)-4,6-dichloro-2-hydroxy-2,3-dihydro-1H-inden-1-yl]-methylamino]propyl]methanesulfonamide
CID 95151522
4,6-dichloro-1-[(3,4-difluorophenyl)methyl-methylamino]-2,3-dihydro-1H-inden-2-ol
CID 112841448
4,6-dichloro-1-[methyl(piperidin-3-ylmethyl)amino]-2,3-dihydro-1H-inden-2-ol
CID 119930532
(1R,2S)-4,6-dichloro-1-[methyl-[(3-methyl-1,2,4-oxadiazol-5-yl)methyl]amino]-2,3-dihydro-1H-inden-2-ol
CID 94444875
(1S,2R)-4,6-dichloro-1-[methyl-[(2-methyl-1,3-thiazol-5-yl)methyl]amino]-2,3-dihydro-1H-inden-2-ol
CID 124856742
(1S,2S)-4,6-dichloro-2-hydroxy-1-[methyl(sulfamoyl)amino]-2,3-dihydro-1H-indene
CID 99842404
(1S,2R)-4,6-dichloro-1-[(3-ethyl-1,2,4-oxadiazol-5-yl)methyl-methylamino]-2,3-dihydro-1H-inden-2-ol
CID 124850604
(1R,2R)-4,6-dichloro-1-[methyl-[(3-phenyl-1,2-oxazol-5-yl)methyl]amino]-2,3-dihydro-1H-inden-2-ol
CID 98871583
2-[[(1R,2R)-4,6-dichloro-2-hydroxy-2,3-dihydro-1H-inden-1-yl]-methylamino]-N-prop-2-ynylacetamide
CID 124732456

Frequently Asked Questions

What is the IUPAC name of (1R,2S)-4,6-dichloro-1-[2-(1,3-dioxolan-2-yl)ethyl-methylamino]-2,3-dihydro-1H-inden-2-ol?
The IUPAC name of (1R,2S)-4,6-dichloro-1-[2-(1,3-dioxolan-2-yl)ethyl-methylamino]-2,3-dihydro-1H-inden-2-ol (CID 99604371) is (1R,2S)-4,6-dichloro-1-[2-(1,3-dioxolan-2-yl)ethyl-methylamino]-2,3-dihydro-1H-inden-2-ol.
What is the SMILES notation for (1R,2S)-4,6-dichloro-1-[2-(1,3-dioxolan-2-yl)ethyl-methylamino]-2,3-dihydro-1H-inden-2-ol?
The canonical SMILES for (1R,2S)-4,6-dichloro-1-[2-(1,3-dioxolan-2-yl)ethyl-methylamino]-2,3-dihydro-1H-inden-2-ol is CN(CCC1OCCO1)[C@@H]1c2cc(Cl)cc(Cl)c2C[C@@H]1O.
What is the InChIKey of (1R,2S)-4,6-dichloro-1-[2-(1,3-dioxolan-2-yl)ethyl-methylamino]-2,3-dihydro-1H-inden-2-ol?
The InChIKey is UDUITLRQYCVITD-DZGCQCFKSA-N. The full InChI is InChI=1S/C15H19Cl2NO3/c1-18(3-2-14-20-4-5-21-14)15-11-6-9(16)7-12(17)10(11)8-13(15)19/h6-7,13-15,19H,2-5,8H2,1H3/t13-,15+/m0/s1.
What are the key properties of (1R,2S)-4,6-dichloro-1-[2-(1,3-dioxolan-2-yl)ethyl-methylamino]-2,3-dihydro-1H-inden-2-ol?
(1R,2S)-4,6-dichloro-1-[2-(1,3-dioxolan-2-yl)ethyl-methylamino]-2,3-dihydro-1H-inden-2-ol has a molecular weight of 332.23 g/mol, XLogP of 2.65, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,2S)-4,6-dichloro-1-[2-(1,3-dioxolan-2-yl)ethyl-methylamino]-2,3-dihydro-1H-inden-2-ol is sourced from PubChem (CID 99604371), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).