3-[(5-chloro-2-hydroxy-3-methoxyphenyl)methylamino]-N-propylpropanamide

C14H21ClN2O3 — CID 104646157

IUPAC3-[(5-chloro-2-hydroxy-3-methoxyphenyl)methylamino]-N-propylpropanamide
SMILESCCCNC(=O)CCNCc1cc(Cl)cc(OC)c1O
InChIInChI=1S/C14H21ClN2O3/c1-3-5-17-13(18)4-6-16-9-10-7-11(15)8-12(20-2)14(10)19/h7-8,16,19H,3-6,9H2,1-2H3,(H,17,18)
InChIKeyHISBVSMHILPFOZ-UHFFFAOYSA-N
MW300.79 g/mol
LogP2.06
Rot. Bonds8

About 3-[(5-chloro-2-hydroxy-3-methoxyphenyl)methylamino]-N-propylpropanamide

3-[(5-chloro-2-hydroxy-3-methoxyphenyl)methylamino]-N-propylpropanamide (PubChem CID 104646157) has the molecular formula C14H21ClN2O3 and a molecular weight of 300.79 g/mol. Its IUPAC name is 3-[(5-chloro-2-hydroxy-3-methoxyphenyl)methylamino]-N-propylpropanamide.

Molecular Properties

Compound Name3-[(5-chloro-2-hydroxy-3-methoxyphenyl)methylamino]-N-propylpropanamide
PubChem CID104646157
Molecular FormulaC14H21ClN2O3
Molecular Weight300.79 g/mol
Exact Mass300.12
IUPAC Name3-[(5-chloro-2-hydroxy-3-methoxyphenyl)methylamino]-N-propylpropanamide
SMILESCCCNC(=O)CCNCc1cc(Cl)cc(OC)c1O
InChIInChI=1S/C14H21ClN2O3/c1-3-5-17-13(18)4-6-16-9-10-7-11(15)8-12(20-2)14(10)19/h7-8,16,19H,3-6,9H2,1-2H3,(H,17,18)
InChIKeyHISBVSMHILPFOZ-UHFFFAOYSA-N
XLogP2.06
TPSA70.59 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.79
LogP ≤ 52.06
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

3-[(5-chloro-2-hydroxy-3-methoxyphenyl)methylamino]-N-methylpropanamide
CID 104646206
3-[(5-chloro-2-hydroxy-3-methoxyphenyl)methylamino]propanoic acid
CID 104663774
2-[2-[(5-chloro-2-hydroxy-3-methoxyphenyl)methylamino]ethoxy]acetamide
CID 106235635
3-[(2,4-dimethoxyphenyl)methylamino]-N-propylpropanamide
CID 61059017
4-chloro-2-[(2-ethylsulfinylethylamino)methyl]-6-methoxyphenol
CID 104646346
4-chloro-2-methoxy-6-[(4-methoxybutylamino)methyl]phenol
CID 104646127
3-[(3,4-dimethoxyphenyl)methylamino]-N-propylpropanamide
CID 61061288
2-[4-chloro-2-methoxy-6-(propylaminomethyl)phenoxy]-N-ethylacetamide
CID 104664816
4-chloro-2-[[(2-hydroxy-2-methylbutyl)amino]methyl]-6-methoxyphenol
CID 104646075
3-[(5-chloro-2-ethoxy-3-methoxyphenyl)methylamino]propanoic acid
CID 102536589
4-chloro-2-methoxy-6-[(2-pyridin-4-ylethylamino)methyl]phenol
CID 104646490
4-chloro-2-methoxy-6-[[(4-methoxy-2,2-dimethylbutyl)amino]methyl]phenol
CID 104651095

Frequently Asked Questions

What is the IUPAC name of 3-[(5-chloro-2-hydroxy-3-methoxyphenyl)methylamino]-N-propylpropanamide?
The IUPAC name of 3-[(5-chloro-2-hydroxy-3-methoxyphenyl)methylamino]-N-propylpropanamide (CID 104646157) is 3-[(5-chloro-2-hydroxy-3-methoxyphenyl)methylamino]-N-propylpropanamide.
What is the SMILES notation for 3-[(5-chloro-2-hydroxy-3-methoxyphenyl)methylamino]-N-propylpropanamide?
The canonical SMILES for 3-[(5-chloro-2-hydroxy-3-methoxyphenyl)methylamino]-N-propylpropanamide is CCCNC(=O)CCNCc1cc(Cl)cc(OC)c1O.
What is the InChIKey of 3-[(5-chloro-2-hydroxy-3-methoxyphenyl)methylamino]-N-propylpropanamide?
The InChIKey is HISBVSMHILPFOZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21ClN2O3/c1-3-5-17-13(18)4-6-16-9-10-7-11(15)8-12(20-2)14(10)19/h7-8,16,19H,3-6,9H2,1-2H3,(H,17,18).
What are the key properties of 3-[(5-chloro-2-hydroxy-3-methoxyphenyl)methylamino]-N-propylpropanamide?
3-[(5-chloro-2-hydroxy-3-methoxyphenyl)methylamino]-N-propylpropanamide has a molecular weight of 300.79 g/mol, XLogP of 2.06, 8 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(5-chloro-2-hydroxy-3-methoxyphenyl)methylamino]-N-propylpropanamide is sourced from PubChem (CID 104646157), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).