3-(chloromethyl)-N-[(1R,2S)-2-hydroxy-2,3-dihydro-1H-inden-1-yl]benzamide

C17H16ClNO2 — CID 107216797

IUPAC3-(chloromethyl)-N-[(1R,2S)-2-hydroxy-2,3-dihydro-1H-inden-1-yl]benzamide
SMILESO=C(N[C@@H]1c2ccccc2C[C@@H]1O)c1cccc(CCl)c1
InChIInChI=1S/C17H16ClNO2/c18-10-11-4-3-6-13(8-11)17(21)19-16-14-7-2-1-5-12(14)9-15(16)20/h1-8,15-16,20H,9-10H2,(H,19,21)/t15-,16+/m0/s1
InChIKeySKHWKPWQCUUSLS-JKSUJKDBSA-N
MW301.77 g/mol
LogP2.81
Rot. Bonds3

About 3-(chloromethyl)-N-[(1R,2S)-2-hydroxy-2,3-dihydro-1H-inden-1-yl]benzamide

3-(chloromethyl)-N-[(1R,2S)-2-hydroxy-2,3-dihydro-1H-inden-1-yl]benzamide (PubChem CID 107216797) has the molecular formula C17H16ClNO2 and a molecular weight of 301.77 g/mol. Its IUPAC name is 3-(chloromethyl)-N-[(1R,2S)-2-hydroxy-2,3-dihydro-1H-inden-1-yl]benzamide.

Molecular Properties

Compound Name3-(chloromethyl)-N-[(1R,2S)-2-hydroxy-2,3-dihydro-1H-inden-1-yl]benzamide
PubChem CID107216797
Molecular FormulaC17H16ClNO2
Molecular Weight301.77 g/mol
Exact Mass301.09
IUPAC Name3-(chloromethyl)-N-[(1R,2S)-2-hydroxy-2,3-dihydro-1H-inden-1-yl]benzamide
SMILESO=C(N[C@@H]1c2ccccc2C[C@@H]1O)c1cccc(CCl)c1
InChIInChI=1S/C17H16ClNO2/c18-10-11-4-3-6-13(8-11)17(21)19-16-14-7-2-1-5-12(14)9-15(16)20/h1-8,15-16,20H,9-10H2,(H,19,21)/t15-,16+/m0/s1
InChIKeySKHWKPWQCUUSLS-JKSUJKDBSA-N
XLogP2.81
TPSA49.33 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.77
LogP ≤ 52.81
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

3-hydroxy-N-(2-hydroxy-2,3-dihydro-1H-inden-1-yl)benzamide
CID 61367973
3-bromo-N-(2-hydroxy-2,3-dihydro-1H-inden-1-yl)benzamide
CID 61368559
3-cyano-N-[(1S,2R)-2-hydroxy-2,3-dihydro-1H-inden-1-yl]benzamide
CID 103816870
N-(2-hydroxy-2,3-dihydro-1H-inden-1-yl)-3-nitrobenzamide
CID 110903627
4-chloro-N-(2-hydroxy-2,3-dihydro-1H-inden-1-yl)-3-methylbenzamide
CID 115694749
2-chloro-N-[(1R,2R)-2-hydroxy-2,3-dihydro-1H-inden-1-yl]acetamide
CID 70272915
N-[(1R,2R)-2-(dimethylamino)-2,3-dihydro-1H-inden-1-yl]-3-(3-hydroxy-3-methylbutyl)benzamide
CID 70769043
N-[(1R,2S)-2-hydroxy-2,3-dihydro-1H-inden-1-yl]-4-methylbenzamide
CID 103625677
N-[(1R,2S)-2-hydroxy-2,3-dihydro-1H-inden-1-yl]pyrimidine-5-carboxamide
CID 104629828
N-(2-hydroxy-2,3-dihydro-1H-inden-1-yl)-3-pyridin-4-yloxybenzamide
CID 136512292
4-fluoro-N-[(1R,2S)-2-hydroxy-2,3-dihydro-1H-inden-1-yl]-3-methylbenzamide
CID 103816885
4-bromo-3-fluoro-N-[(1R,2S)-2-hydroxy-2,3-dihydro-1H-inden-1-yl]benzamide
CID 103860602

Frequently Asked Questions

What is the IUPAC name of 3-(chloromethyl)-N-[(1R,2S)-2-hydroxy-2,3-dihydro-1H-inden-1-yl]benzamide?
The IUPAC name of 3-(chloromethyl)-N-[(1R,2S)-2-hydroxy-2,3-dihydro-1H-inden-1-yl]benzamide (CID 107216797) is 3-(chloromethyl)-N-[(1R,2S)-2-hydroxy-2,3-dihydro-1H-inden-1-yl]benzamide.
What is the SMILES notation for 3-(chloromethyl)-N-[(1R,2S)-2-hydroxy-2,3-dihydro-1H-inden-1-yl]benzamide?
The canonical SMILES for 3-(chloromethyl)-N-[(1R,2S)-2-hydroxy-2,3-dihydro-1H-inden-1-yl]benzamide is O=C(N[C@@H]1c2ccccc2C[C@@H]1O)c1cccc(CCl)c1.
What is the InChIKey of 3-(chloromethyl)-N-[(1R,2S)-2-hydroxy-2,3-dihydro-1H-inden-1-yl]benzamide?
The InChIKey is SKHWKPWQCUUSLS-JKSUJKDBSA-N. The full InChI is InChI=1S/C17H16ClNO2/c18-10-11-4-3-6-13(8-11)17(21)19-16-14-7-2-1-5-12(14)9-15(16)20/h1-8,15-16,20H,9-10H2,(H,19,21)/t15-,16+/m0/s1.
What are the key properties of 3-(chloromethyl)-N-[(1R,2S)-2-hydroxy-2,3-dihydro-1H-inden-1-yl]benzamide?
3-(chloromethyl)-N-[(1R,2S)-2-hydroxy-2,3-dihydro-1H-inden-1-yl]benzamide has a molecular weight of 301.77 g/mol, XLogP of 2.81, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(chloromethyl)-N-[(1R,2S)-2-hydroxy-2,3-dihydro-1H-inden-1-yl]benzamide is sourced from PubChem (CID 107216797), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).