3-[(3-chloro-4-methylphenyl)methylamino]-1-morpholin-4-ylpropan-1-one

C15H21ClN2O2 — CID 106817088

IUPAC3-[(3-chloro-4-methylphenyl)methylamino]-1-morpholin-4-ylpropan-1-one
SMILESCc1ccc(CNCCC(=O)N2CCOCC2)cc1Cl
InChIInChI=1S/C15H21ClN2O2/c1-12-2-3-13(10-14(12)16)11-17-5-4-15(19)18-6-8-20-9-7-18/h2-3,10,17H,4-9,11H2,1H3
InChIKeyIWEXGGOTHOPTGQ-UHFFFAOYSA-N
MW296.80 g/mol
LogP1.99
Rot. Bonds5

About 3-[(3-chloro-4-methylphenyl)methylamino]-1-morpholin-4-ylpropan-1-one

3-[(3-chloro-4-methylphenyl)methylamino]-1-morpholin-4-ylpropan-1-one (PubChem CID 106817088) has the molecular formula C15H21ClN2O2 and a molecular weight of 296.80 g/mol. Its IUPAC name is 3-[(3-chloro-4-methylphenyl)methylamino]-1-morpholin-4-ylpropan-1-one.

Molecular Properties

Compound Name3-[(3-chloro-4-methylphenyl)methylamino]-1-morpholin-4-ylpropan-1-one
PubChem CID106817088
Molecular FormulaC15H21ClN2O2
Molecular Weight296.80 g/mol
Exact Mass296.13
IUPAC Name3-[(3-chloro-4-methylphenyl)methylamino]-1-morpholin-4-ylpropan-1-one
SMILESCc1ccc(CNCCC(=O)N2CCOCC2)cc1Cl
InChIInChI=1S/C15H21ClN2O2/c1-12-2-3-13(10-14(12)16)11-17-5-4-15(19)18-6-8-20-9-7-18/h2-3,10,17H,4-9,11H2,1H3
InChIKeyIWEXGGOTHOPTGQ-UHFFFAOYSA-N
XLogP1.99
TPSA41.57 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.80
LogP ≤ 51.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

3-[(4-hydroxyphenyl)methylamino]-1-morpholin-4-ylpropan-1-one
CID 112685039
3-[(5-chloro-2-methoxyphenyl)methylamino]-1-morpholin-4-ylpropan-1-one
CID 115585143
N-(3-chloro-4-methylphenyl)-3-morpholin-4-yl-3-oxopropanamide
CID 108943529
3-[(4-bromo-5-methylthiophen-2-yl)methylamino]-1-morpholin-4-ylpropan-1-one
CID 102837365
3-[(3-chloro-4-methylphenyl)methylamino]-N-propylpropanamide
CID 106816742
1-(azepan-1-yl)-3-(1,3-benzodioxol-5-ylmethylamino)propan-1-one
CID 109022764
3-[(4-methyl-1,3-thiazol-2-yl)methylamino]-1-morpholin-4-ylpropan-1-one
CID 115633696
3-[[5-(methylsulfanylmethyl)furan-2-yl]methylamino]-1-morpholin-4-ylpropan-1-one
CID 115585147
ethyl 4-[3-(1,3-benzodioxol-5-ylmethylamino)propanoyl]piperazine-1-carboxylate
CID 109022741
3-[(2-hydroxy-4-methoxyphenyl)methylamino]-1-morpholin-4-ylpropan-1-one
CID 115603112
3-(3-chloro-4-fluorophenyl)-1-morpholin-4-ylpropan-1-one
CID 139029147
2-[[(3-morpholin-4-yl-3-oxopropyl)amino]methyl]furan-3-carboxylic acid
CID 103262999

Frequently Asked Questions

What is the IUPAC name of 3-[(3-chloro-4-methylphenyl)methylamino]-1-morpholin-4-ylpropan-1-one?
The IUPAC name of 3-[(3-chloro-4-methylphenyl)methylamino]-1-morpholin-4-ylpropan-1-one (CID 106817088) is 3-[(3-chloro-4-methylphenyl)methylamino]-1-morpholin-4-ylpropan-1-one.
What is the SMILES notation for 3-[(3-chloro-4-methylphenyl)methylamino]-1-morpholin-4-ylpropan-1-one?
The canonical SMILES for 3-[(3-chloro-4-methylphenyl)methylamino]-1-morpholin-4-ylpropan-1-one is Cc1ccc(CNCCC(=O)N2CCOCC2)cc1Cl.
What is the InChIKey of 3-[(3-chloro-4-methylphenyl)methylamino]-1-morpholin-4-ylpropan-1-one?
The InChIKey is IWEXGGOTHOPTGQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21ClN2O2/c1-12-2-3-13(10-14(12)16)11-17-5-4-15(19)18-6-8-20-9-7-18/h2-3,10,17H,4-9,11H2,1H3.
What are the key properties of 3-[(3-chloro-4-methylphenyl)methylamino]-1-morpholin-4-ylpropan-1-one?
3-[(3-chloro-4-methylphenyl)methylamino]-1-morpholin-4-ylpropan-1-one has a molecular weight of 296.80 g/mol, XLogP of 1.99, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(3-chloro-4-methylphenyl)methylamino]-1-morpholin-4-ylpropan-1-one is sourced from PubChem (CID 106817088), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).