3-[(3-chloro-4-fluorophenyl)methylamino]-N-(2-hydroxyethyl)-2-methylbenzamide

C17H18ClFN2O2 — CID 109480054

IUPAC3-[(3-chloro-4-fluorophenyl)methylamino]-N-(2-hydroxyethyl)-2-methylbenzamide
SMILESCc1c(NCc2ccc(F)c(Cl)c2)cccc1C(=O)NCCO
InChIInChI=1S/C17H18ClFN2O2/c1-11-13(17(23)20-7-8-22)3-2-4-16(11)21-10-12-5-6-15(19)14(18)9-12/h2-6,9,21-22H,7-8,10H2,1H3,(H,20,23)
InChIKeyNFERHLPURAXUHS-UHFFFAOYSA-N
MW336.79 g/mol
LogP3.12
Rot. Bonds6

About 3-[(3-chloro-4-fluorophenyl)methylamino]-N-(2-hydroxyethyl)-2-methylbenzamide

3-[(3-chloro-4-fluorophenyl)methylamino]-N-(2-hydroxyethyl)-2-methylbenzamide (PubChem CID 109480054) has the molecular formula C17H18ClFN2O2 and a molecular weight of 336.79 g/mol. Its IUPAC name is 3-[(3-chloro-4-fluorophenyl)methylamino]-N-(2-hydroxyethyl)-2-methylbenzamide.

Molecular Properties

Compound Name3-[(3-chloro-4-fluorophenyl)methylamino]-N-(2-hydroxyethyl)-2-methylbenzamide
PubChem CID109480054
Molecular FormulaC17H18ClFN2O2
Molecular Weight336.79 g/mol
Exact Mass336.10
IUPAC Name3-[(3-chloro-4-fluorophenyl)methylamino]-N-(2-hydroxyethyl)-2-methylbenzamide
SMILESCc1c(NCc2ccc(F)c(Cl)c2)cccc1C(=O)NCCO
InChIInChI=1S/C17H18ClFN2O2/c1-11-13(17(23)20-7-8-22)3-2-4-16(11)21-10-12-5-6-15(19)14(18)9-12/h2-6,9,21-22H,7-8,10H2,1H3,(H,20,23)
InChIKeyNFERHLPURAXUHS-UHFFFAOYSA-N
XLogP3.12
TPSA61.36 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.79
LogP ≤ 53.12
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Related Compounds

3-[(3-fluoro-4-methoxyphenyl)methylamino]-N-(2-hydroxyethyl)-2-methylbenzamide
CID 110906161
3-[(2,5-difluorophenyl)methylamino]-N-(2-hydroxyethyl)-2-methylbenzamide
CID 110906159
3-[(2-chloro-6-methoxyphenyl)methylamino]-N-(2-hydroxyethyl)-2-methylbenzamide
CID 71913623
3-[(2,4-dimethylphenyl)methylamino]-N-(2-hydroxyethyl)-2-methylbenzamide
CID 110906218
2-[(3-chloro-4-fluorophenyl)methylamino]-3-fluorobenzoic acid
CID 62649558
3-[(1,3-dimethylpyrazol-4-yl)methylamino]-N-(2-hydroxyethyl)-2-methylbenzamide
CID 109480053
methyl 3-[(3-fluoro-4-methylphenyl)methylamino]-2-methylbenzoate
CID 63644529
N-[(3,5-dichlorophenyl)methyl]-3-fluoro-2-methylaniline
CID 63454346
3-chloro-N-[(4-fluoro-3-methylphenyl)methyl]-2-methylaniline
CID 63419437
2-chloro-5-fluoro-N-(2-hydroxyethyl)-4-methylbenzamide
CID 117044379
5-chloro-N-(2-hydroxyethyl)-2-methylbenzamide
CID 115532800
N-[(3-chloro-4-fluorophenyl)methyl]naphthalen-1-amine
CID 81144303

Frequently Asked Questions

What is the IUPAC name of 3-[(3-chloro-4-fluorophenyl)methylamino]-N-(2-hydroxyethyl)-2-methylbenzamide?
The IUPAC name of 3-[(3-chloro-4-fluorophenyl)methylamino]-N-(2-hydroxyethyl)-2-methylbenzamide (CID 109480054) is 3-[(3-chloro-4-fluorophenyl)methylamino]-N-(2-hydroxyethyl)-2-methylbenzamide.
What is the SMILES notation for 3-[(3-chloro-4-fluorophenyl)methylamino]-N-(2-hydroxyethyl)-2-methylbenzamide?
The canonical SMILES for 3-[(3-chloro-4-fluorophenyl)methylamino]-N-(2-hydroxyethyl)-2-methylbenzamide is Cc1c(NCc2ccc(F)c(Cl)c2)cccc1C(=O)NCCO.
What is the InChIKey of 3-[(3-chloro-4-fluorophenyl)methylamino]-N-(2-hydroxyethyl)-2-methylbenzamide?
The InChIKey is NFERHLPURAXUHS-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18ClFN2O2/c1-11-13(17(23)20-7-8-22)3-2-4-16(11)21-10-12-5-6-15(19)14(18)9-12/h2-6,9,21-22H,7-8,10H2,1H3,(H,20,23).
What are the key properties of 3-[(3-chloro-4-fluorophenyl)methylamino]-N-(2-hydroxyethyl)-2-methylbenzamide?
3-[(3-chloro-4-fluorophenyl)methylamino]-N-(2-hydroxyethyl)-2-methylbenzamide has a molecular weight of 336.79 g/mol, XLogP of 3.12, 6 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(3-chloro-4-fluorophenyl)methylamino]-N-(2-hydroxyethyl)-2-methylbenzamide is sourced from PubChem (CID 109480054), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).