2-[[(1R,2R)-4,6-dichloro-2-hydroxy-2,3-dihydro-1H-inden-1-yl]-methylamino]-N-prop-2-ynylacetamide

C15H16Cl2N2O2 — CID 124732456

IUPAC2-[[(1R,2R)-4,6-dichloro-2-hydroxy-2,3-dihydro-1H-inden-1-yl]-methylamino]-N-prop-2-ynylacetamide
SMILESC#CCNC(=O)CN(C)[C@@H]1c2cc(Cl)cc(Cl)c2C[C@H]1O
InChIInChI=1S/C15H16Cl2N2O2/c1-3-4-18-14(21)8-19(2)15-11-5-9(16)6-12(17)10(11)7-13(15)20/h1,5-6,13,15,20H,4,7-8H2,2H3,(H,18,21)/t13-,15-/m1/s1
InChIKeyJOXRNOITLJRPKB-UKRRQHHQSA-N
MW327.21 g/mol
LogP1.63
Rot. Bonds4

About 2-[[(1R,2R)-4,6-dichloro-2-hydroxy-2,3-dihydro-1H-inden-1-yl]-methylamino]-N-prop-2-ynylacetamide

2-[[(1R,2R)-4,6-dichloro-2-hydroxy-2,3-dihydro-1H-inden-1-yl]-methylamino]-N-prop-2-ynylacetamide (PubChem CID 124732456) has the molecular formula C15H16Cl2N2O2 and a molecular weight of 327.21 g/mol. Its IUPAC name is 2-[[(1R,2R)-4,6-dichloro-2-hydroxy-2,3-dihydro-1H-inden-1-yl]-methylamino]-N-prop-2-ynylacetamide.

Molecular Properties

Compound Name2-[[(1R,2R)-4,6-dichloro-2-hydroxy-2,3-dihydro-1H-inden-1-yl]-methylamino]-N-prop-2-ynylacetamide
PubChem CID124732456
Molecular FormulaC15H16Cl2N2O2
Molecular Weight327.21 g/mol
Exact Mass326.06
IUPAC Name2-[[(1R,2R)-4,6-dichloro-2-hydroxy-2,3-dihydro-1H-inden-1-yl]-methylamino]-N-prop-2-ynylacetamide
SMILESC#CCNC(=O)CN(C)[C@@H]1c2cc(Cl)cc(Cl)c2C[C@H]1O
InChIInChI=1S/C15H16Cl2N2O2/c1-3-4-18-14(21)8-19(2)15-11-5-9(16)6-12(17)10(11)7-13(15)20/h1,5-6,13,15,20H,4,7-8H2,2H3,(H,18,21)/t13-,15-/m1/s1
InChIKeyJOXRNOITLJRPKB-UKRRQHHQSA-N
XLogP1.63
TPSA52.57 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.21
LogP ≤ 51.63
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

N-[2-(4-chlorophenyl)ethyl]-2-[(4,6-dichloro-2-hydroxy-2,3-dihydro-1H-inden-1-yl)-methylamino]acetamide
CID 112841439
N-[1-(4-chlorophenyl)ethyl]-2-[(4,6-dichloro-2-hydroxy-2,3-dihydro-1H-inden-1-yl)-methylamino]acetamide
CID 112841445
2-[(4,6-dichloro-2-hydroxy-2,3-dihydro-1H-inden-1-yl)-methylamino]-N-[[4-(methoxymethyl)phenyl]methyl]acetamide
CID 112841480
2-[[(1R,2S)-4,6-dichloro-2-hydroxy-2,3-dihydro-1H-inden-1-yl]-methylamino]acetonitrile
CID 94444869
N-[(1S,2R)-4,6-dichloro-2-hydroxy-2,3-dihydro-1H-inden-1-yl]-N-methylpyridazine-4-carboxamide
CID 99830769
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
N-[3-[[(1S,2S)-4,6-dichloro-2-hydroxy-2,3-dihydro-1H-inden-1-yl]-methylamino]propyl]methanesulfonamide
CID 95151522
N-[(1R,2S)-4,6-dichloro-2-hydroxy-2,3-dihydro-1H-inden-1-yl]-N,1-dimethylpyrrole-2-carboxamide
CID 99795247
(1R,2S)-4,6-dichloro-1-[2-(1,3-dioxolan-2-yl)ethyl-methylamino]-2,3-dihydro-1H-inden-2-ol
CID 99604371
(1S,2S)-4,6-dichloro-2-hydroxy-1-[methyl(sulfamoyl)amino]-2,3-dihydro-1H-indene
CID 99842404
N-[(1S,2S)-4,6-dichloro-2-hydroxy-2,3-dihydro-1H-inden-1-yl]-2-(furan-3-yl)-N-methylacetamide
CID 99830756

Frequently Asked Questions

What is the IUPAC name of 2-[[(1R,2R)-4,6-dichloro-2-hydroxy-2,3-dihydro-1H-inden-1-yl]-methylamino]-N-prop-2-ynylacetamide?
The IUPAC name of 2-[[(1R,2R)-4,6-dichloro-2-hydroxy-2,3-dihydro-1H-inden-1-yl]-methylamino]-N-prop-2-ynylacetamide (CID 124732456) is 2-[[(1R,2R)-4,6-dichloro-2-hydroxy-2,3-dihydro-1H-inden-1-yl]-methylamino]-N-prop-2-ynylacetamide.
What is the SMILES notation for 2-[[(1R,2R)-4,6-dichloro-2-hydroxy-2,3-dihydro-1H-inden-1-yl]-methylamino]-N-prop-2-ynylacetamide?
The canonical SMILES for 2-[[(1R,2R)-4,6-dichloro-2-hydroxy-2,3-dihydro-1H-inden-1-yl]-methylamino]-N-prop-2-ynylacetamide is C#CCNC(=O)CN(C)[C@@H]1c2cc(Cl)cc(Cl)c2C[C@H]1O.
What is the InChIKey of 2-[[(1R,2R)-4,6-dichloro-2-hydroxy-2,3-dihydro-1H-inden-1-yl]-methylamino]-N-prop-2-ynylacetamide?
The InChIKey is JOXRNOITLJRPKB-UKRRQHHQSA-N. The full InChI is InChI=1S/C15H16Cl2N2O2/c1-3-4-18-14(21)8-19(2)15-11-5-9(16)6-12(17)10(11)7-13(15)20/h1,5-6,13,15,20H,4,7-8H2,2H3,(H,18,21)/t13-,15-/m1/s1.
What are the key properties of 2-[[(1R,2R)-4,6-dichloro-2-hydroxy-2,3-dihydro-1H-inden-1-yl]-methylamino]-N-prop-2-ynylacetamide?
2-[[(1R,2R)-4,6-dichloro-2-hydroxy-2,3-dihydro-1H-inden-1-yl]-methylamino]-N-prop-2-ynylacetamide has a molecular weight of 327.21 g/mol, XLogP of 1.63, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(1R,2R)-4,6-dichloro-2-hydroxy-2,3-dihydro-1H-inden-1-yl]-methylamino]-N-prop-2-ynylacetamide is sourced from PubChem (CID 124732456), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).