3-(chloromethyl)-N-(3-hydroxy-4-methoxybutyl)benzamide

C13H18ClNO3 — CID 106246225

IUPAC3-(chloromethyl)-N-(3-hydroxy-4-methoxybutyl)benzamide
SMILESCOCC(O)CCNC(=O)c1cccc(CCl)c1
InChIInChI=1S/C13H18ClNO3/c1-18-9-12(16)5-6-15-13(17)11-4-2-3-10(7-11)8-14/h2-4,7,12,16H,5-6,8-9H2,1H3,(H,15,17)
InChIKeyVPMSHKWWQYAZKJ-UHFFFAOYSA-N
MW271.74 g/mol
LogP1.55
Rot. Bonds7

About 3-(chloromethyl)-N-(3-hydroxy-4-methoxybutyl)benzamide

3-(chloromethyl)-N-(3-hydroxy-4-methoxybutyl)benzamide (PubChem CID 106246225) has the molecular formula C13H18ClNO3 and a molecular weight of 271.74 g/mol. Its IUPAC name is 3-(chloromethyl)-N-(3-hydroxy-4-methoxybutyl)benzamide.

Molecular Properties

Compound Name3-(chloromethyl)-N-(3-hydroxy-4-methoxybutyl)benzamide
PubChem CID106246225
Molecular FormulaC13H18ClNO3
Molecular Weight271.74 g/mol
Exact Mass271.10
IUPAC Name3-(chloromethyl)-N-(3-hydroxy-4-methoxybutyl)benzamide
SMILESCOCC(O)CCNC(=O)c1cccc(CCl)c1
InChIInChI=1S/C13H18ClNO3/c1-18-9-12(16)5-6-15-13(17)11-4-2-3-10(7-11)8-14/h2-4,7,12,16H,5-6,8-9H2,1H3,(H,15,17)
InChIKeyVPMSHKWWQYAZKJ-UHFFFAOYSA-N
XLogP1.55
TPSA58.56 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.74
LogP ≤ 51.55
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

3-cyano-N-(3-hydroxy-4-methoxybutyl)benzamide
CID 103876697
2-chloro-N-(3-hydroxy-4-methoxybutyl)pyridine-4-carboxamide
CID 103877191
4-amino-3-chloro-N-(3-hydroxy-4-methoxybutyl)benzamide
CID 114162951
3-(chloromethyl)-N-(2-methoxyethoxy)benzamide
CID 82715225
N-(3-hydroxy-4-methoxybutyl)-1H-indole-6-carboxamide
CID 103877617
2-(3-bromophenyl)-N-(3-hydroxy-4-methoxybutyl)acetamide
CID 103877038
4-amino-N-(3-hydroxy-4-methoxybutyl)-3-iodobenzamide
CID 112750978
4-fluoro-N-(3-hydroxy-4-methoxybutyl)-3-sulfanylbenzamide
CID 106248577
3-amino-4-bromo-N-(3-hydroxy-4-methoxybutyl)benzamide
CID 114162952
3-(chloromethyl)-N-(3-methylsulfonylpropyl)benzamide
CID 54904905
3-(chloromethyl)-N-[2-(3-methylphenyl)ethyl]benzamide
CID 62314649
2,3,4,5,6-pentafluoro-N-(3-hydroxy-4-methoxybutyl)benzamide
CID 106243310

Frequently Asked Questions

What is the IUPAC name of 3-(chloromethyl)-N-(3-hydroxy-4-methoxybutyl)benzamide?
The IUPAC name of 3-(chloromethyl)-N-(3-hydroxy-4-methoxybutyl)benzamide (CID 106246225) is 3-(chloromethyl)-N-(3-hydroxy-4-methoxybutyl)benzamide.
What is the SMILES notation for 3-(chloromethyl)-N-(3-hydroxy-4-methoxybutyl)benzamide?
The canonical SMILES for 3-(chloromethyl)-N-(3-hydroxy-4-methoxybutyl)benzamide is COCC(O)CCNC(=O)c1cccc(CCl)c1.
What is the InChIKey of 3-(chloromethyl)-N-(3-hydroxy-4-methoxybutyl)benzamide?
The InChIKey is VPMSHKWWQYAZKJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18ClNO3/c1-18-9-12(16)5-6-15-13(17)11-4-2-3-10(7-11)8-14/h2-4,7,12,16H,5-6,8-9H2,1H3,(H,15,17).
What are the key properties of 3-(chloromethyl)-N-(3-hydroxy-4-methoxybutyl)benzamide?
3-(chloromethyl)-N-(3-hydroxy-4-methoxybutyl)benzamide has a molecular weight of 271.74 g/mol, XLogP of 1.55, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(chloromethyl)-N-(3-hydroxy-4-methoxybutyl)benzamide is sourced from PubChem (CID 106246225), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).