ethyl 2-chloro-3-[(3-methoxyphenyl)methylamino]propanoate

C13H18ClNO3 — CID 121473132

IUPACethyl 2-chloro-3-[(3-methoxyphenyl)methylamino]propanoate
SMILESCCOC(=O)C(Cl)CNCc1cccc(OC)c1
InChIInChI=1S/C13H18ClNO3/c1-3-18-13(16)12(14)9-15-8-10-5-4-6-11(7-10)17-2/h4-7,12,15H,3,8-9H2,1-2H3
InChIKeyWAFOXBLHEIRCAP-UHFFFAOYSA-N
MW271.74 g/mol
LogP1.96
Rot. Bonds7

About ethyl 2-chloro-3-[(3-methoxyphenyl)methylamino]propanoate

ethyl 2-chloro-3-[(3-methoxyphenyl)methylamino]propanoate (PubChem CID 121473132) has the molecular formula C13H18ClNO3 and a molecular weight of 271.74 g/mol. Its IUPAC name is ethyl 2-chloro-3-[(3-methoxyphenyl)methylamino]propanoate.

Molecular Properties

Compound Nameethyl 2-chloro-3-[(3-methoxyphenyl)methylamino]propanoate
PubChem CID121473132
Molecular FormulaC13H18ClNO3
Molecular Weight271.74 g/mol
Exact Mass271.10
IUPAC Nameethyl 2-chloro-3-[(3-methoxyphenyl)methylamino]propanoate
SMILESCCOC(=O)C(Cl)CNCc1cccc(OC)c1
InChIInChI=1S/C13H18ClNO3/c1-3-18-13(16)12(14)9-15-8-10-5-4-6-11(7-10)17-2/h4-7,12,15H,3,8-9H2,1-2H3
InChIKeyWAFOXBLHEIRCAP-UHFFFAOYSA-N
XLogP1.96
TPSA47.56 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.74
LogP ≤ 51.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

ethyl 2-[(3-methoxyphenyl)methylamino]pentanoate
CID 79040770
(2R)-N-[(3-methoxyphenyl)methyl]-2-methylbutan-1-amine
CID 93345240
N,N-diethyl-2-[(3-methoxyphenyl)methylamino]acetamide
CID 60690684
ethyl (2R)-2-[(3-methoxyphenyl)methyl]-3-(methylamino)propanoate
CID 25418419
3-chloro-N-[(3-methoxyphenyl)methyl]butan-1-amine
CID 65024523
2-[(3-methoxyphenyl)methylamino]acetic acid
CID 13236084
methyl 4-hydroxy-5-[(3-methoxyphenyl)methylamino]pentanoate
CID 115123590
methyl 4-[[(3-methoxyphenyl)methylamino]methyl]benzoate
CID 60676710
1-(2-ethoxyethoxy)-3-[(3-methoxyphenyl)methylamino]propan-2-ol
CID 60632288
[(3R)-2-benzyl-3-hydroxy-4-[(3-methoxyphenyl)methylamino]-1-phenylbutan-2-yl]carbamic acid
CID 91507755
(2S)-2-amino-N-[(3-methoxyphenyl)methyl]pentanamide
CID 107568769
ethyl (2R)-2-[3-[[3-(4-methoxyphenoxy)propylamino]methyl]phenoxy]propanoate
CID 70806375

Frequently Asked Questions

What is the IUPAC name of ethyl 2-chloro-3-[(3-methoxyphenyl)methylamino]propanoate?
The IUPAC name of ethyl 2-chloro-3-[(3-methoxyphenyl)methylamino]propanoate (CID 121473132) is ethyl 2-chloro-3-[(3-methoxyphenyl)methylamino]propanoate.
What is the SMILES notation for ethyl 2-chloro-3-[(3-methoxyphenyl)methylamino]propanoate?
The canonical SMILES for ethyl 2-chloro-3-[(3-methoxyphenyl)methylamino]propanoate is CCOC(=O)C(Cl)CNCc1cccc(OC)c1.
What is the InChIKey of ethyl 2-chloro-3-[(3-methoxyphenyl)methylamino]propanoate?
The InChIKey is WAFOXBLHEIRCAP-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18ClNO3/c1-3-18-13(16)12(14)9-15-8-10-5-4-6-11(7-10)17-2/h4-7,12,15H,3,8-9H2,1-2H3.
What are the key properties of ethyl 2-chloro-3-[(3-methoxyphenyl)methylamino]propanoate?
ethyl 2-chloro-3-[(3-methoxyphenyl)methylamino]propanoate has a molecular weight of 271.74 g/mol, XLogP of 1.96, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-chloro-3-[(3-methoxyphenyl)methylamino]propanoate is sourced from PubChem (CID 121473132), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).