3-[(2-chloro-6-hydroxyphenyl)methylamino]-N-ethylpropanamide

C12H17ClN2O2 — CID 113409648

IUPAC3-[(2-chloro-6-hydroxyphenyl)methylamino]-N-ethylpropanamide
SMILESCCNC(=O)CCNCc1c(O)cccc1Cl
InChIInChI=1S/C12H17ClN2O2/c1-2-15-12(17)6-7-14-8-9-10(13)4-3-5-11(9)16/h3-5,14,16H,2,6-8H2,1H3,(H,15,17)
InChIKeyKKXIIMBRANOGML-UHFFFAOYSA-N
MW256.73 g/mol
LogP1.66
Rot. Bonds6

About 3-[(2-chloro-6-hydroxyphenyl)methylamino]-N-ethylpropanamide

3-[(2-chloro-6-hydroxyphenyl)methylamino]-N-ethylpropanamide (PubChem CID 113409648) has the molecular formula C12H17ClN2O2 and a molecular weight of 256.73 g/mol. Its IUPAC name is 3-[(2-chloro-6-hydroxyphenyl)methylamino]-N-ethylpropanamide.

Molecular Properties

Compound Name3-[(2-chloro-6-hydroxyphenyl)methylamino]-N-ethylpropanamide
PubChem CID113409648
Molecular FormulaC12H17ClN2O2
Molecular Weight256.73 g/mol
Exact Mass256.10
IUPAC Name3-[(2-chloro-6-hydroxyphenyl)methylamino]-N-ethylpropanamide
SMILESCCNC(=O)CCNCc1c(O)cccc1Cl
InChIInChI=1S/C12H17ClN2O2/c1-2-15-12(17)6-7-14-8-9-10(13)4-3-5-11(9)16/h3-5,14,16H,2,6-8H2,1H3,(H,15,17)
InChIKeyKKXIIMBRANOGML-UHFFFAOYSA-N
XLogP1.66
TPSA61.36 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500256.73
LogP ≤ 51.66
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 3-[(2-chloro-6-hydroxyphenyl)methylamino]-N-ethylpropanamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-[(2-chloro-6-hydroxyphenyl)methylamino]-N-propylacetamide
CID 78959666
3-[(2,6-dichlorophenyl)methylamino]-N,N-diethylpropanamide
CID 54935527
3-chloro-2-[(2-methylsulfinylethylamino)methyl]phenol
CID 115632524
3-chloro-2-[(3,3-dimethylbutylamino)methyl]phenol
CID 115625573
N-[(2,6-dichlorophenyl)methyl]ethanamine;hydrochloride
CID 17290765
3-chloro-2-[[[(3R)-3-hydroxybutyl]amino]methyl]phenol
CID 96958757
N-[3-[(2-chloro-6-hydroxyphenyl)methylamino]propyl]methanesulfonamide
CID 113235534
N-[2-[(2,6-dichlorophenyl)methylamino]ethyl]-2-methylpropanamide
CID 28651326
3-chloro-2-[(2-ethylbutylamino)methyl]phenol
CID 115625696
3-chloro-2-[[2-[di(propan-2-yl)amino]ethylamino]methyl]phenol
CID 78959538
3-chloro-2-[(5-methylhexylamino)methyl]phenol
CID 79002895
3-chloro-2-[[3-(2-methoxyethoxy)propylamino]methyl]phenol
CID 78959669

Frequently Asked Questions

What is the IUPAC name of 3-[(2-chloro-6-hydroxyphenyl)methylamino]-N-ethylpropanamide?
The IUPAC name of 3-[(2-chloro-6-hydroxyphenyl)methylamino]-N-ethylpropanamide (CID 113409648) is 3-[(2-chloro-6-hydroxyphenyl)methylamino]-N-ethylpropanamide.
What is the SMILES notation for 3-[(2-chloro-6-hydroxyphenyl)methylamino]-N-ethylpropanamide?
The canonical SMILES for 3-[(2-chloro-6-hydroxyphenyl)methylamino]-N-ethylpropanamide is CCNC(=O)CCNCc1c(O)cccc1Cl.
What is the InChIKey of 3-[(2-chloro-6-hydroxyphenyl)methylamino]-N-ethylpropanamide?
The InChIKey is KKXIIMBRANOGML-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17ClN2O2/c1-2-15-12(17)6-7-14-8-9-10(13)4-3-5-11(9)16/h3-5,14,16H,2,6-8H2,1H3,(H,15,17).
What are the key properties of 3-[(2-chloro-6-hydroxyphenyl)methylamino]-N-ethylpropanamide?
3-[(2-chloro-6-hydroxyphenyl)methylamino]-N-ethylpropanamide has a molecular weight of 256.73 g/mol, XLogP of 1.66, 6 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2-chloro-6-hydroxyphenyl)methylamino]-N-ethylpropanamide is sourced from PubChem (CID 113409648), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).