methyl 4-[1-(2-chlorophenyl)ethylamino]butanoate

C13H18ClNO2 — CID 60694137

IUPACmethyl 4-[1-(2-chlorophenyl)ethylamino]butanoate
SMILESCOC(=O)CCCNC(C)c1ccccc1Cl
InChIInChI=1S/C13H18ClNO2/c1-10(11-6-3-4-7-12(11)14)15-9-5-8-13(16)17-2/h3-4,6-7,10,15H,5,8-9H2,1-2H3
InChIKeySQWUXMWIBYMGDW-UHFFFAOYSA-N
MW255.75 g/mol
LogP2.94
Rot. Bonds6

About methyl 4-[1-(2-chlorophenyl)ethylamino]butanoate

methyl 4-[1-(2-chlorophenyl)ethylamino]butanoate (PubChem CID 60694137) has the molecular formula C13H18ClNO2 and a molecular weight of 255.75 g/mol. Its IUPAC name is methyl 4-[1-(2-chlorophenyl)ethylamino]butanoate.

Molecular Properties

Compound Namemethyl 4-[1-(2-chlorophenyl)ethylamino]butanoate
PubChem CID60694137
Molecular FormulaC13H18ClNO2
Molecular Weight255.75 g/mol
Exact Mass255.10
IUPAC Namemethyl 4-[1-(2-chlorophenyl)ethylamino]butanoate
SMILESCOC(=O)CCCNC(C)c1ccccc1Cl
InChIInChI=1S/C13H18ClNO2/c1-10(11-6-3-4-7-12(11)14)15-9-5-8-13(16)17-2/h3-4,6-7,10,15H,5,8-9H2,1-2H3
InChIKeySQWUXMWIBYMGDW-UHFFFAOYSA-N
XLogP2.94
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500255.75
LogP ≤ 52.94
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 4-[[(1R)-1-(2-methoxyphenyl)ethyl]amino]butanoate
CID 81388086
ethyl 3-[[(1S)-1-(2-chlorophenyl)ethyl]amino]propanoate
CID 81378408
methyl 4-[[(1S)-1-(4-chlorophenyl)ethyl]amino]butanoate
CID 81355093
methyl N-[2-[1-(2-chlorophenyl)ethylamino]ethyl]carbamate;propane
CID 159889089
N-tert-butyl-3-[1-(2-chlorophenyl)ethylamino]propanamide
CID 112688495
N'-[1-(2-chlorophenyl)ethyl]butane-1,4-diamine
CID 60895776
methyl 4-(1-thiophen-2-ylethylamino)butanoate
CID 43534511
N-[(1S)-1-(2-chlorophenyl)ethyl]pent-4-yn-1-amine
CID 103916408
N-[(1R)-1-(2-chlorophenyl)ethyl]-3-methylsulfanylpropan-1-amine
CID 28649407
N-[(1S)-1-(2-chlorophenyl)ethyl]-4,4-dimethylpentan-1-amine
CID 114209435
3-[[(1S)-1-(2-chlorophenyl)ethyl]amino]propane-1-sulfonamide
CID 94036457
(1S)-1-(2-chlorophenyl)-N-(2-propan-2-yloxyethyl)ethanamine
CID 81379566

Frequently Asked Questions

What is the IUPAC name of methyl 4-[1-(2-chlorophenyl)ethylamino]butanoate?
The IUPAC name of methyl 4-[1-(2-chlorophenyl)ethylamino]butanoate (CID 60694137) is methyl 4-[1-(2-chlorophenyl)ethylamino]butanoate.
What is the SMILES notation for methyl 4-[1-(2-chlorophenyl)ethylamino]butanoate?
The canonical SMILES for methyl 4-[1-(2-chlorophenyl)ethylamino]butanoate is COC(=O)CCCNC(C)c1ccccc1Cl.
What is the InChIKey of methyl 4-[1-(2-chlorophenyl)ethylamino]butanoate?
The InChIKey is SQWUXMWIBYMGDW-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18ClNO2/c1-10(11-6-3-4-7-12(11)14)15-9-5-8-13(16)17-2/h3-4,6-7,10,15H,5,8-9H2,1-2H3.
What are the key properties of methyl 4-[1-(2-chlorophenyl)ethylamino]butanoate?
methyl 4-[1-(2-chlorophenyl)ethylamino]butanoate has a molecular weight of 255.75 g/mol, XLogP of 2.94, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[1-(2-chlorophenyl)ethylamino]butanoate is sourced from PubChem (CID 60694137), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).