methyl 4-[(2-chloro-4-pyridinyl)methyl-methylamino]butanoate

C12H17ClN2O2 — CID 62472398

IUPACmethyl 4-[(2-chloro-4-pyridinyl)methyl-methylamino]butanoate
SMILESCOC(=O)CCCN(C)Cc1ccnc(Cl)c1
InChIInChI=1S/C12H17ClN2O2/c1-15(7-3-4-12(16)17-2)9-10-5-6-14-11(13)8-10/h5-6,8H,3-4,7,9H2,1-2H3
InChIKeyQSGUJMMYPOKIQG-UHFFFAOYSA-N
MW256.73 g/mol
LogP2.12
Rot. Bonds6

About methyl 4-[(2-chloro-4-pyridinyl)methyl-methylamino]butanoate

methyl 4-[(2-chloro-4-pyridinyl)methyl-methylamino]butanoate (PubChem CID 62472398) has the molecular formula C12H17ClN2O2 and a molecular weight of 256.73 g/mol. Its IUPAC name is methyl 4-[(2-chloro-4-pyridinyl)methyl-methylamino]butanoate.

Molecular Properties

Compound Namemethyl 4-[(2-chloro-4-pyridinyl)methyl-methylamino]butanoate
PubChem CID62472398
Molecular FormulaC12H17ClN2O2
Molecular Weight256.73 g/mol
Exact Mass256.10
IUPAC Namemethyl 4-[(2-chloro-4-pyridinyl)methyl-methylamino]butanoate
SMILESCOC(=O)CCCN(C)Cc1ccnc(Cl)c1
InChIInChI=1S/C12H17ClN2O2/c1-15(7-3-4-12(16)17-2)9-10-5-6-14-11(13)8-10/h5-6,8H,3-4,7,9H2,1-2H3
InChIKeyQSGUJMMYPOKIQG-UHFFFAOYSA-N
XLogP2.12
TPSA42.43 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500256.73
LogP ≤ 52.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

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Related Compounds

methyl 4-[(4-aminophenyl)methyl-methylamino]butanoate
CID 43458294
methyl 4-[(4-bromophenyl)methyl-methylamino]butanoate
CID 61415832
methyl 4-[(5-bromo-3-pyridinyl)methyl-methylamino]butanoate
CID 104810121
methyl 4-[(5-fluoro-2-methylphenyl)methyl-methylamino]butanoate
CID 105374749
methyl 4-[methyl-[(4-nitrophenyl)methyl]amino]butanoate
CID 62013648
methyl 4-[methyl(pyrimidin-2-yl)amino]butanoate
CID 62006126
methyl 4-[(2-chloro-4-nitrophenyl)methyl-methylamino]butanoate
CID 62011907
N-[(2-chloro-4-pyridinyl)methyl]-2,2-difluoro-N-methylethanamine
CID 115611804
N-[(2-chloro-4-pyridinyl)methyl]-3-methoxy-N-(2-methoxyethyl)propan-1-amine
CID 62305635
2-[(2-chloro-4-pyridinyl)methyl-propylamino]-N,N-dimethylacetamide
CID 62305807
methyl 4-[2-(3-chlorophenoxy)ethyl-methylamino]butanoate
CID 62011529
methyl 2-[(3,4-dichlorophenyl)methyl-methylamino]acetate
CID 60670410

Frequently Asked Questions

What is the IUPAC name of methyl 4-[(2-chloro-4-pyridinyl)methyl-methylamino]butanoate?
The IUPAC name of methyl 4-[(2-chloro-4-pyridinyl)methyl-methylamino]butanoate (CID 62472398) is methyl 4-[(2-chloro-4-pyridinyl)methyl-methylamino]butanoate.
What is the SMILES notation for methyl 4-[(2-chloro-4-pyridinyl)methyl-methylamino]butanoate?
The canonical SMILES for methyl 4-[(2-chloro-4-pyridinyl)methyl-methylamino]butanoate is COC(=O)CCCN(C)Cc1ccnc(Cl)c1.
What is the InChIKey of methyl 4-[(2-chloro-4-pyridinyl)methyl-methylamino]butanoate?
The InChIKey is QSGUJMMYPOKIQG-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17ClN2O2/c1-15(7-3-4-12(16)17-2)9-10-5-6-14-11(13)8-10/h5-6,8H,3-4,7,9H2,1-2H3.
What are the key properties of methyl 4-[(2-chloro-4-pyridinyl)methyl-methylamino]butanoate?
methyl 4-[(2-chloro-4-pyridinyl)methyl-methylamino]butanoate has a molecular weight of 256.73 g/mol, XLogP of 2.12, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[(2-chloro-4-pyridinyl)methyl-methylamino]butanoate is sourced from PubChem (CID 62472398), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).