4-(chloromethyl)-N-[1-(2-hydroxyphenyl)ethyl]-N-methylbenzamide

C17H18ClNO2 — CID 60949375

IUPAC4-(chloromethyl)-N-[1-(2-hydroxyphenyl)ethyl]-N-methylbenzamide
SMILESCC(c1ccccc1O)N(C)C(=O)c1ccc(CCl)cc1
InChIInChI=1S/C17H18ClNO2/c1-12(15-5-3-4-6-16(15)20)19(2)17(21)14-9-7-13(11-18)8-10-14/h3-10,12,20H,11H2,1-2H3
InChIKeyTZUNWEHLLPYSMC-UHFFFAOYSA-N
MW303.79 g/mol
LogP3.96
Rot. Bonds4

About 4-(chloromethyl)-N-[1-(2-hydroxyphenyl)ethyl]-N-methylbenzamide

4-(chloromethyl)-N-[1-(2-hydroxyphenyl)ethyl]-N-methylbenzamide (PubChem CID 60949375) has the molecular formula C17H18ClNO2 and a molecular weight of 303.79 g/mol. Its IUPAC name is 4-(chloromethyl)-N-[1-(2-hydroxyphenyl)ethyl]-N-methylbenzamide.

Molecular Properties

Compound Name4-(chloromethyl)-N-[1-(2-hydroxyphenyl)ethyl]-N-methylbenzamide
PubChem CID60949375
Molecular FormulaC17H18ClNO2
Molecular Weight303.79 g/mol
Exact Mass303.10
IUPAC Name4-(chloromethyl)-N-[1-(2-hydroxyphenyl)ethyl]-N-methylbenzamide
SMILESCC(c1ccccc1O)N(C)C(=O)c1ccc(CCl)cc1
InChIInChI=1S/C17H18ClNO2/c1-12(15-5-3-4-6-16(15)20)19(2)17(21)14-9-7-13(11-18)8-10-14/h3-10,12,20H,11H2,1-2H3
InChIKeyTZUNWEHLLPYSMC-UHFFFAOYSA-N
XLogP3.96
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.79
LogP ≤ 53.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'mannich_A(296)', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

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Related Compounds

4-(chloromethyl)-N-[1-(2-chlorophenyl)ethyl]-N-methylbenzamide
CID 60948899
3-chloro-N-[1-(2-hydroxyphenyl)ethyl]-4-iodo-N-methylbenzamide
CID 103867275
5-chloro-N-[1-(2-hydroxyphenyl)ethyl]-N-methylfuran-2-carboxamide
CID 54913059
3,5-diamino-N-[1-(2-hydroxyphenyl)ethyl]-N-methylbenzamide
CID 61114053
2-hydroxy-N-[1-(2-hydroxyphenyl)ethyl]-N-methylbenzamide
CID 61042835
2-chloro-N-[1-(2-hydroxyphenyl)ethyl]-N-methylbenzamide
CID 61044537
2-[4-[methyl-[(1S)-1-(2-methylphenyl)ethyl]carbamoyl]phenyl]acetic acid
CID 146137098
4-(aminomethyl)-N-[1-(2-fluorophenyl)ethyl]-N-methylbenzamide
CID 60938948
5,6-dichloro-N-[1-(2-hydroxyphenyl)ethyl]-N-methylpyridine-3-carboxamide
CID 61052151
4-(chloromethyl)-N,N-di(propan-2-yl)benzamide
CID 98000579
N-[1-(2-hydroxyphenyl)ethyl]-N-methyl-2-(4-methylphenyl)acetamide
CID 61043693
2,6-difluoro-N-[1-(2-hydroxyphenyl)ethyl]-N-methylbenzamide
CID 61043567

Frequently Asked Questions

What is the IUPAC name of 4-(chloromethyl)-N-[1-(2-hydroxyphenyl)ethyl]-N-methylbenzamide?
The IUPAC name of 4-(chloromethyl)-N-[1-(2-hydroxyphenyl)ethyl]-N-methylbenzamide (CID 60949375) is 4-(chloromethyl)-N-[1-(2-hydroxyphenyl)ethyl]-N-methylbenzamide.
What is the SMILES notation for 4-(chloromethyl)-N-[1-(2-hydroxyphenyl)ethyl]-N-methylbenzamide?
The canonical SMILES for 4-(chloromethyl)-N-[1-(2-hydroxyphenyl)ethyl]-N-methylbenzamide is CC(c1ccccc1O)N(C)C(=O)c1ccc(CCl)cc1.
What is the InChIKey of 4-(chloromethyl)-N-[1-(2-hydroxyphenyl)ethyl]-N-methylbenzamide?
The InChIKey is TZUNWEHLLPYSMC-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18ClNO2/c1-12(15-5-3-4-6-16(15)20)19(2)17(21)14-9-7-13(11-18)8-10-14/h3-10,12,20H,11H2,1-2H3.
What are the key properties of 4-(chloromethyl)-N-[1-(2-hydroxyphenyl)ethyl]-N-methylbenzamide?
4-(chloromethyl)-N-[1-(2-hydroxyphenyl)ethyl]-N-methylbenzamide has a molecular weight of 303.79 g/mol, XLogP of 3.96, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(chloromethyl)-N-[1-(2-hydroxyphenyl)ethyl]-N-methylbenzamide is sourced from PubChem (CID 60949375), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).