4-[[(1S,2R)-4,6-dichloro-2-hydroxy-2,3-dihydro-1H-inden-1-yl]-methylamino]butanenitrile

C14H16Cl2N2O — CID 124802998

IUPAC4-[[(1S,2R)-4,6-dichloro-2-hydroxy-2,3-dihydro-1H-inden-1-yl]-methylamino]butanenitrile
SMILESCN(CCCC#N)[C@H]1c2cc(Cl)cc(Cl)c2C[C@H]1O
InChIInChI=1S/C14H16Cl2N2O/c1-18(5-3-2-4-17)14-11-6-9(15)7-12(16)10(11)8-13(14)19/h6-7,13-14,19H,2-3,5,8H2,1H3/t13-,14+/m1/s1
InChIKeyFGQCPQXNILTERB-KGLIPLIRSA-N
MW299.20 g/mol
LogP3.19
Rot. Bonds4

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

4-[[(1S,2R)-4,6-dichloro-2-hydroxy-2,3-dihydro-1H-inden-1-yl]-methylamino]butanenitrile (PubChem CID 124802998) has the molecular formula C14H16Cl2N2O and a molecular weight of 299.20 g/mol. Its IUPAC name is 4-[[(1S,2R)-4,6-dichloro-2-hydroxy-2,3-dihydro-1H-inden-1-yl]-methylamino]butanenitrile.

Molecular Properties

Compound Name4-[[(1S,2R)-4,6-dichloro-2-hydroxy-2,3-dihydro-1H-inden-1-yl]-methylamino]butanenitrile
PubChem CID124802998
Molecular FormulaC14H16Cl2N2O
Molecular Weight299.20 g/mol
Exact Mass298.06
IUPAC Name4-[[(1S,2R)-4,6-dichloro-2-hydroxy-2,3-dihydro-1H-inden-1-yl]-methylamino]butanenitrile
SMILESCN(CCCC#N)[C@H]1c2cc(Cl)cc(Cl)c2C[C@H]1O
InChIInChI=1S/C14H16Cl2N2O/c1-18(5-3-2-4-17)14-11-6-9(15)7-12(16)10(11)8-13(14)19/h6-7,13-14,19H,2-3,5,8H2,1H3/t13-,14+/m1/s1
InChIKeyFGQCPQXNILTERB-KGLIPLIRSA-N
XLogP3.19
TPSA47.26 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.20
LogP ≤ 53.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-[[(1R,2S)-4,6-dichloro-2-hydroxy-2,3-dihydro-1H-inden-1-yl]-methylamino]acetonitrile
CID 94444869
4,6-dichloro-1-[methyl(3-methylbutyl)amino]-2,3-dihydro-1H-inden-2-ol
CID 112841472
N-[3-[[(1S,2S)-4,6-dichloro-2-hydroxy-2,3-dihydro-1H-inden-1-yl]-methylamino]propyl]methanesulfonamide
CID 95151522
(1R,2S)-4,6-dichloro-1-[2-(1,3-dioxolan-2-yl)ethyl-methylamino]-2,3-dihydro-1H-inden-2-ol
CID 99604371
2-[[(1R,2R)-4,6-dichloro-2-hydroxy-2,3-dihydro-1H-inden-1-yl]-methylamino]-N-prop-2-ynylacetamide
CID 124732456
(1S,2S)-4,6-dichloro-2-hydroxy-1-[methyl(sulfamoyl)amino]-2,3-dihydro-1H-indene
CID 99842404
(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
4,6-dichloro-1-[methyl(piperidin-3-ylmethyl)amino]-2,3-dihydro-1H-inden-2-ol
CID 119930532
N-[2-(4-chlorophenyl)ethyl]-2-[(4,6-dichloro-2-hydroxy-2,3-dihydro-1H-inden-1-yl)-methylamino]acetamide
CID 112841439
(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
3-[[[(1R,2S)-4,6-dichloro-2-hydroxy-2,3-dihydro-1H-inden-1-yl]-methylamino]methyl]-2H-isoquinolin-1-one
CID 99699512

Frequently Asked Questions

What is the IUPAC name of 4-[[(1S,2R)-4,6-dichloro-2-hydroxy-2,3-dihydro-1H-inden-1-yl]-methylamino]butanenitrile?
The IUPAC name of 4-[[(1S,2R)-4,6-dichloro-2-hydroxy-2,3-dihydro-1H-inden-1-yl]-methylamino]butanenitrile (CID 124802998) is 4-[[(1S,2R)-4,6-dichloro-2-hydroxy-2,3-dihydro-1H-inden-1-yl]-methylamino]butanenitrile.
What is the SMILES notation for 4-[[(1S,2R)-4,6-dichloro-2-hydroxy-2,3-dihydro-1H-inden-1-yl]-methylamino]butanenitrile?
The canonical SMILES for 4-[[(1S,2R)-4,6-dichloro-2-hydroxy-2,3-dihydro-1H-inden-1-yl]-methylamino]butanenitrile is CN(CCCC#N)[C@H]1c2cc(Cl)cc(Cl)c2C[C@H]1O.
What is the InChIKey of 4-[[(1S,2R)-4,6-dichloro-2-hydroxy-2,3-dihydro-1H-inden-1-yl]-methylamino]butanenitrile?
The InChIKey is FGQCPQXNILTERB-KGLIPLIRSA-N. The full InChI is InChI=1S/C14H16Cl2N2O/c1-18(5-3-2-4-17)14-11-6-9(15)7-12(16)10(11)8-13(14)19/h6-7,13-14,19H,2-3,5,8H2,1H3/t13-,14+/m1/s1.
What are the key properties of 4-[[(1S,2R)-4,6-dichloro-2-hydroxy-2,3-dihydro-1H-inden-1-yl]-methylamino]butanenitrile?
4-[[(1S,2R)-4,6-dichloro-2-hydroxy-2,3-dihydro-1H-inden-1-yl]-methylamino]butanenitrile has a molecular weight of 299.20 g/mol, XLogP of 3.19, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[(1S,2R)-4,6-dichloro-2-hydroxy-2,3-dihydro-1H-inden-1-yl]-methylamino]butanenitrile is sourced from PubChem (CID 124802998), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).