N-(2-chloro-3-methoxypropyl)-4-hydroxy-N-methylbenzamide

C12H16ClNO3 — CID 63398005

IUPACN-(2-chloro-3-methoxypropyl)-4-hydroxy-N-methylbenzamide
SMILESCOCC(Cl)CN(C)C(=O)c1ccc(O)cc1
InChIInChI=1S/C12H16ClNO3/c1-14(7-10(13)8-17-2)12(16)9-3-5-11(15)6-4-9/h3-6,10,15H,7-8H2,1-2H3
InChIKeyDCNHDNDSUJXJSZ-UHFFFAOYSA-N
MW257.72 g/mol
LogP1.72
Rot. Bonds5

About N-(2-chloro-3-methoxypropyl)-4-hydroxy-N-methylbenzamide

N-(2-chloro-3-methoxypropyl)-4-hydroxy-N-methylbenzamide (PubChem CID 63398005) has the molecular formula C12H16ClNO3 and a molecular weight of 257.72 g/mol. Its IUPAC name is N-(2-chloro-3-methoxypropyl)-4-hydroxy-N-methylbenzamide.

Molecular Properties

Compound NameN-(2-chloro-3-methoxypropyl)-4-hydroxy-N-methylbenzamide
PubChem CID63398005
Molecular FormulaC12H16ClNO3
Molecular Weight257.72 g/mol
Exact Mass257.08
IUPAC NameN-(2-chloro-3-methoxypropyl)-4-hydroxy-N-methylbenzamide
SMILESCOCC(Cl)CN(C)C(=O)c1ccc(O)cc1
InChIInChI=1S/C12H16ClNO3/c1-14(7-10(13)8-17-2)12(16)9-3-5-11(15)6-4-9/h3-6,10,15H,7-8H2,1-2H3
InChIKeyDCNHDNDSUJXJSZ-UHFFFAOYSA-N
XLogP1.72
TPSA49.77 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500257.72
LogP ≤ 51.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

4-hydroxy-N-(2-hydroxypropyl)-N-methylbenzamide
CID 62334746
N-(2-chloro-3-methoxypropyl)-2,6-dimethoxy-N-methylbenzamide
CID 63397918
N-(2-chloro-3-methoxypropyl)-2,4-difluoro-N-methylbenzamide
CID 55186682
N-(2-chloro-3-methoxypropyl)-N-methyl-3-methylsulfonylbenzamide
CID 63398083
4-hydroxy-N-(1-methoxypropan-2-yl)-N-methylbenzamide
CID 61452521
N-(2-bromo-3-methoxypropyl)-N,4-dimethylbenzamide
CID 80671004
N-(2-chloro-3-methoxypropyl)-N-methyl-1H-pyrazole-5-carboxamide
CID 63398167
5-bromo-N-(2-chloro-3-methoxypropyl)-N-methylthiophene-2-carboxamide
CID 63397906
5-bromo-N-(2-chloro-3-methoxypropyl)-N,2-dimethylbenzamide
CID 65309176
N-ethyl-4-hydroxy-N-(1-methoxypropan-2-yl)benzamide
CID 55008658
2-bromo-N-(2-chloro-3-methoxypropyl)-4-fluoro-N-methylbenzamide
CID 55186683
N-(2-amino-3-methoxypropyl)-N-methyl-4-propan-2-ylbenzamide
CID 63754011

Frequently Asked Questions

What is the IUPAC name of N-(2-chloro-3-methoxypropyl)-4-hydroxy-N-methylbenzamide?
The IUPAC name of N-(2-chloro-3-methoxypropyl)-4-hydroxy-N-methylbenzamide (CID 63398005) is N-(2-chloro-3-methoxypropyl)-4-hydroxy-N-methylbenzamide.
What is the SMILES notation for N-(2-chloro-3-methoxypropyl)-4-hydroxy-N-methylbenzamide?
The canonical SMILES for N-(2-chloro-3-methoxypropyl)-4-hydroxy-N-methylbenzamide is COCC(Cl)CN(C)C(=O)c1ccc(O)cc1.
What is the InChIKey of N-(2-chloro-3-methoxypropyl)-4-hydroxy-N-methylbenzamide?
The InChIKey is DCNHDNDSUJXJSZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16ClNO3/c1-14(7-10(13)8-17-2)12(16)9-3-5-11(15)6-4-9/h3-6,10,15H,7-8H2,1-2H3.
What are the key properties of N-(2-chloro-3-methoxypropyl)-4-hydroxy-N-methylbenzamide?
N-(2-chloro-3-methoxypropyl)-4-hydroxy-N-methylbenzamide has a molecular weight of 257.72 g/mol, XLogP of 1.72, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-chloro-3-methoxypropyl)-4-hydroxy-N-methylbenzamide is sourced from PubChem (CID 63398005), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).