4-chloro-N-[(1R,2S)-2-hydroxy-2,3-dihydro-1H-inden-1-yl]butanamide

C13H16ClNO2 — CID 107216794

IUPAC4-chloro-N-[(1R,2S)-2-hydroxy-2,3-dihydro-1H-inden-1-yl]butanamide
SMILESO=C(CCCCl)N[C@@H]1c2ccccc2C[C@@H]1O
InChIInChI=1S/C13H16ClNO2/c14-7-3-6-12(17)15-13-10-5-2-1-4-9(10)8-11(13)16/h1-2,4-5,11,13,16H,3,6-8H2,(H,15,17)/t11-,13+/m0/s1
InChIKeyGCVXAFPGPDEVCD-WCQYABFASA-N
MW253.73 g/mol
LogP1.78
Rot. Bonds4

About 4-chloro-N-[(1R,2S)-2-hydroxy-2,3-dihydro-1H-inden-1-yl]butanamide

4-chloro-N-[(1R,2S)-2-hydroxy-2,3-dihydro-1H-inden-1-yl]butanamide (PubChem CID 107216794) has the molecular formula C13H16ClNO2 and a molecular weight of 253.73 g/mol. Its IUPAC name is 4-chloro-N-[(1R,2S)-2-hydroxy-2,3-dihydro-1H-inden-1-yl]butanamide.

Molecular Properties

Compound Name4-chloro-N-[(1R,2S)-2-hydroxy-2,3-dihydro-1H-inden-1-yl]butanamide
PubChem CID107216794
Molecular FormulaC13H16ClNO2
Molecular Weight253.73 g/mol
Exact Mass253.09
IUPAC Name4-chloro-N-[(1R,2S)-2-hydroxy-2,3-dihydro-1H-inden-1-yl]butanamide
SMILESO=C(CCCCl)N[C@@H]1c2ccccc2C[C@@H]1O
InChIInChI=1S/C13H16ClNO2/c14-7-3-6-12(17)15-13-10-5-2-1-4-9(10)8-11(13)16/h1-2,4-5,11,13,16H,3,6-8H2,(H,15,17)/t11-,13+/m0/s1
InChIKeyGCVXAFPGPDEVCD-WCQYABFASA-N
XLogP1.78
TPSA49.33 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.73
LogP ≤ 51.78
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

2-chloro-N-[(1R,2R)-2-hydroxy-2,3-dihydro-1H-inden-1-yl]acetamide
CID 70272915
5-bromo-N-[(1R,2S)-2-hydroxy-2,3-dihydro-1H-inden-1-yl]pentanamide
CID 107910801
N-[(1S,2R)-2-hydroxy-2,3-dihydro-1H-inden-1-yl]octanamide
CID 103816825
4-[(2-hydroxy-2,3-dihydro-1H-inden-1-yl)amino]-4-oxobutanoic acid
CID 23881282
N-[(1R,2S)-2-hydroxy-2,3-dihydro-1H-inden-1-yl]hept-6-ynamide
CID 103909354
N-[(1R,2S)-2-hydroxy-2,3-dihydro-1H-inden-1-yl]-3-phenylpropanamide
CID 10858934
3-(tert-butylamino)-N-[(1R,2S)-2-hydroxy-2,3-dihydro-1H-inden-1-yl]propanamide
CID 107222190
N-[(1R,2S)-2-hydroxy-2,3-dihydro-1H-inden-1-yl]propanamide
CID 15432723
N-[(1S,2R)-2-hydroxy-2,3-dihydro-1H-inden-1-yl]pent-4-ynamide
CID 114028589
N-(2-hydroxy-2,3-dihydro-1H-inden-1-yl)-5-phenylpent-4-enamide
CID 111658785
N-(2-hydroxy-2,3-dihydro-1H-inden-1-yl)-3-methylsulfonylpropanamide
CID 61366824
4-chloro-N-[(1R,2R)-2-hydroxy-6-nitro-2,3-dihydro-1H-inden-1-yl]butanamide
CID 134871769

Frequently Asked Questions

What is the IUPAC name of 4-chloro-N-[(1R,2S)-2-hydroxy-2,3-dihydro-1H-inden-1-yl]butanamide?
The IUPAC name of 4-chloro-N-[(1R,2S)-2-hydroxy-2,3-dihydro-1H-inden-1-yl]butanamide (CID 107216794) is 4-chloro-N-[(1R,2S)-2-hydroxy-2,3-dihydro-1H-inden-1-yl]butanamide.
What is the SMILES notation for 4-chloro-N-[(1R,2S)-2-hydroxy-2,3-dihydro-1H-inden-1-yl]butanamide?
The canonical SMILES for 4-chloro-N-[(1R,2S)-2-hydroxy-2,3-dihydro-1H-inden-1-yl]butanamide is O=C(CCCCl)N[C@@H]1c2ccccc2C[C@@H]1O.
What is the InChIKey of 4-chloro-N-[(1R,2S)-2-hydroxy-2,3-dihydro-1H-inden-1-yl]butanamide?
The InChIKey is GCVXAFPGPDEVCD-WCQYABFASA-N. The full InChI is InChI=1S/C13H16ClNO2/c14-7-3-6-12(17)15-13-10-5-2-1-4-9(10)8-11(13)16/h1-2,4-5,11,13,16H,3,6-8H2,(H,15,17)/t11-,13+/m0/s1.
What are the key properties of 4-chloro-N-[(1R,2S)-2-hydroxy-2,3-dihydro-1H-inden-1-yl]butanamide?
4-chloro-N-[(1R,2S)-2-hydroxy-2,3-dihydro-1H-inden-1-yl]butanamide has a molecular weight of 253.73 g/mol, XLogP of 1.78, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-N-[(1R,2S)-2-hydroxy-2,3-dihydro-1H-inden-1-yl]butanamide is sourced from PubChem (CID 107216794), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).