5-bromo-N-[(1R,2S)-2-hydroxy-2,3-dihydro-1H-inden-1-yl]pentanamide

C14H18BrNO2 — CID 107910801

IUPAC5-bromo-N-[(1R,2S)-2-hydroxy-2,3-dihydro-1H-inden-1-yl]pentanamide
SMILESO=C(CCCCBr)N[C@@H]1c2ccccc2C[C@@H]1O
InChIInChI=1S/C14H18BrNO2/c15-8-4-3-7-13(18)16-14-11-6-2-1-5-10(11)9-12(14)17/h1-2,5-6,12,14,17H,3-4,7-9H2,(H,16,18)/t12-,14+/m0/s1
InChIKeyZEQCXEJXBWVPBL-GXTWGEPZSA-N
MW312.21 g/mol
LogP2.33
Rot. Bonds5

About 5-bromo-N-[(1R,2S)-2-hydroxy-2,3-dihydro-1H-inden-1-yl]pentanamide

5-bromo-N-[(1R,2S)-2-hydroxy-2,3-dihydro-1H-inden-1-yl]pentanamide (PubChem CID 107910801) has the molecular formula C14H18BrNO2 and a molecular weight of 312.21 g/mol. Its IUPAC name is 5-bromo-N-[(1R,2S)-2-hydroxy-2,3-dihydro-1H-inden-1-yl]pentanamide.

Molecular Properties

Compound Name5-bromo-N-[(1R,2S)-2-hydroxy-2,3-dihydro-1H-inden-1-yl]pentanamide
PubChem CID107910801
Molecular FormulaC14H18BrNO2
Molecular Weight312.21 g/mol
Exact Mass311.05
IUPAC Name5-bromo-N-[(1R,2S)-2-hydroxy-2,3-dihydro-1H-inden-1-yl]pentanamide
SMILESO=C(CCCCBr)N[C@@H]1c2ccccc2C[C@@H]1O
InChIInChI=1S/C14H18BrNO2/c15-8-4-3-7-13(18)16-14-11-6-2-1-5-10(11)9-12(14)17/h1-2,5-6,12,14,17H,3-4,7-9H2,(H,16,18)/t12-,14+/m0/s1
InChIKeyZEQCXEJXBWVPBL-GXTWGEPZSA-N
XLogP2.33
TPSA49.33 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.21
LogP ≤ 52.33
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

N-[(1S,2R)-2-hydroxy-2,3-dihydro-1H-inden-1-yl]octanamide
CID 103816825
4-chloro-N-[(1R,2S)-2-hydroxy-2,3-dihydro-1H-inden-1-yl]butanamide
CID 107216794
N-[(1R,2S)-2-hydroxy-2,3-dihydro-1H-inden-1-yl]hept-6-ynamide
CID 103909354
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]-3-phenylpropanamide
CID 10858934
N-[(1R,2S)-2-hydroxy-2,3-dihydro-1H-inden-1-yl]propanamide
CID 15432723
2-chloro-N-[(1R,2R)-2-hydroxy-2,3-dihydro-1H-inden-1-yl]acetamide
CID 70272915
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
3-(tert-butylamino)-N-[(1R,2S)-2-hydroxy-2,3-dihydro-1H-inden-1-yl]propanamide
CID 107222190
N-[(1S,2R)-2-hydroxy-2,3-dihydro-1H-inden-1-yl]-2-(2-hydroxyphenyl)acetamide
CID 103819076

Frequently Asked Questions

What is the IUPAC name of 5-bromo-N-[(1R,2S)-2-hydroxy-2,3-dihydro-1H-inden-1-yl]pentanamide?
The IUPAC name of 5-bromo-N-[(1R,2S)-2-hydroxy-2,3-dihydro-1H-inden-1-yl]pentanamide (CID 107910801) is 5-bromo-N-[(1R,2S)-2-hydroxy-2,3-dihydro-1H-inden-1-yl]pentanamide.
What is the SMILES notation for 5-bromo-N-[(1R,2S)-2-hydroxy-2,3-dihydro-1H-inden-1-yl]pentanamide?
The canonical SMILES for 5-bromo-N-[(1R,2S)-2-hydroxy-2,3-dihydro-1H-inden-1-yl]pentanamide is O=C(CCCCBr)N[C@@H]1c2ccccc2C[C@@H]1O.
What is the InChIKey of 5-bromo-N-[(1R,2S)-2-hydroxy-2,3-dihydro-1H-inden-1-yl]pentanamide?
The InChIKey is ZEQCXEJXBWVPBL-GXTWGEPZSA-N. The full InChI is InChI=1S/C14H18BrNO2/c15-8-4-3-7-13(18)16-14-11-6-2-1-5-10(11)9-12(14)17/h1-2,5-6,12,14,17H,3-4,7-9H2,(H,16,18)/t12-,14+/m0/s1.
What are the key properties of 5-bromo-N-[(1R,2S)-2-hydroxy-2,3-dihydro-1H-inden-1-yl]pentanamide?
5-bromo-N-[(1R,2S)-2-hydroxy-2,3-dihydro-1H-inden-1-yl]pentanamide has a molecular weight of 312.21 g/mol, XLogP of 2.33, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-N-[(1R,2S)-2-hydroxy-2,3-dihydro-1H-inden-1-yl]pentanamide is sourced from PubChem (CID 107910801), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).