methyl 2-[[2-(4-chlorophenyl)ethylamino]methyl]butanoate

C14H20ClNO2 — CID 115253212

IUPACmethyl 2-[[2-(4-chlorophenyl)ethylamino]methyl]butanoate
SMILESCCC(CNCCc1ccc(Cl)cc1)C(=O)OC
InChIInChI=1S/C14H20ClNO2/c1-3-12(14(17)18-2)10-16-9-8-11-4-6-13(15)7-5-11/h4-7,12,16H,3,8-10H2,1-2H3
InChIKeyNYZJLBYAILTMIO-UHFFFAOYSA-N
MW269.77 g/mol
LogP2.67
Rot. Bonds7

About methyl 2-[[2-(4-chlorophenyl)ethylamino]methyl]butanoate

methyl 2-[[2-(4-chlorophenyl)ethylamino]methyl]butanoate (PubChem CID 115253212) has the molecular formula C14H20ClNO2 and a molecular weight of 269.77 g/mol. Its IUPAC name is methyl 2-[[2-(4-chlorophenyl)ethylamino]methyl]butanoate.

Molecular Properties

Compound Namemethyl 2-[[2-(4-chlorophenyl)ethylamino]methyl]butanoate
PubChem CID115253212
Molecular FormulaC14H20ClNO2
Molecular Weight269.77 g/mol
Exact Mass269.12
IUPAC Namemethyl 2-[[2-(4-chlorophenyl)ethylamino]methyl]butanoate
SMILESCCC(CNCCc1ccc(Cl)cc1)C(=O)OC
InChIInChI=1S/C14H20ClNO2/c1-3-12(14(17)18-2)10-16-9-8-11-4-6-13(15)7-5-11/h4-7,12,16H,3,8-10H2,1-2H3
InChIKeyNYZJLBYAILTMIO-UHFFFAOYSA-N
XLogP2.67
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.77
LogP ≤ 52.67
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

methyl 2-[[(4-propylphenyl)methylamino]methyl]butanoate
CID 115253125
methyl 2-[[2-(1H-pyrrol-2-yl)ethylamino]methyl]butanoate
CID 115253218
2-amino-3-[2-(4-chlorophenyl)ethylamino]propanamide
CID 103247068
2-amino-3-[2-(4-chlorophenyl)ethylamino]propanoic acid
CID 64582443
methyl 2-[2-(4-chlorophenyl)ethylamino]acetate
CID 54033204
methyl 2-[[(4-fluoro-3-methylphenyl)methylamino]methyl]butanoate
CID 115253118
2-[[2-(4-chlorophenyl)ethylamino]methyl]-3-methylbutanoic acid
CID 115250406
methyl 3-methyl-2-[(2-phenylethylamino)methyl]butanoate
CID 14442921
ethyl 4-[2-(4-chlorophenyl)ethylamino]benzoate
CID 20516641
methyl 2-[(3,3-dimethylbutylamino)methyl]butanoate
CID 115253205
2-(4-chlorophenyl)-N-ethylethanamine;hydrochloride
CID 69026677
(2R)-2-bromo-N-[2-(4-chlorophenyl)ethyl]butanamide
CID 92864169

Frequently Asked Questions

What is the IUPAC name of methyl 2-[[2-(4-chlorophenyl)ethylamino]methyl]butanoate?
The IUPAC name of methyl 2-[[2-(4-chlorophenyl)ethylamino]methyl]butanoate (CID 115253212) is methyl 2-[[2-(4-chlorophenyl)ethylamino]methyl]butanoate.
What is the SMILES notation for methyl 2-[[2-(4-chlorophenyl)ethylamino]methyl]butanoate?
The canonical SMILES for methyl 2-[[2-(4-chlorophenyl)ethylamino]methyl]butanoate is CCC(CNCCc1ccc(Cl)cc1)C(=O)OC.
What is the InChIKey of methyl 2-[[2-(4-chlorophenyl)ethylamino]methyl]butanoate?
The InChIKey is NYZJLBYAILTMIO-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20ClNO2/c1-3-12(14(17)18-2)10-16-9-8-11-4-6-13(15)7-5-11/h4-7,12,16H,3,8-10H2,1-2H3.
What are the key properties of methyl 2-[[2-(4-chlorophenyl)ethylamino]methyl]butanoate?
methyl 2-[[2-(4-chlorophenyl)ethylamino]methyl]butanoate has a molecular weight of 269.77 g/mol, XLogP of 2.67, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[[2-(4-chlorophenyl)ethylamino]methyl]butanoate is sourced from PubChem (CID 115253212), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).