ethyl 2-(aminomethyl)-2-[(2,4-difluorophenyl)methyl]pentanoate

C15H21F2NO2 — CID 106488224

IUPACethyl 2-(aminomethyl)-2-[(2,4-difluorophenyl)methyl]pentanoate
SMILESCCCC(CN)(Cc1ccc(F)cc1F)C(=O)OCC
InChIInChI=1S/C15H21F2NO2/c1-3-7-15(10-18,14(19)20-4-2)9-11-5-6-12(16)8-13(11)17/h5-6,8H,3-4,7,9-10,18H2,1-2H3
InChIKeyYOPSSSXDRWBMLE-UHFFFAOYSA-N
MW285.33 g/mol
LogP2.82
Rot. Bonds7

About ethyl 2-(aminomethyl)-2-[(2,4-difluorophenyl)methyl]pentanoate

ethyl 2-(aminomethyl)-2-[(2,4-difluorophenyl)methyl]pentanoate (PubChem CID 106488224) has the molecular formula C15H21F2NO2 and a molecular weight of 285.33 g/mol. Its IUPAC name is ethyl 2-(aminomethyl)-2-[(2,4-difluorophenyl)methyl]pentanoate.

Molecular Properties

Compound Nameethyl 2-(aminomethyl)-2-[(2,4-difluorophenyl)methyl]pentanoate
PubChem CID106488224
Molecular FormulaC15H21F2NO2
Molecular Weight285.33 g/mol
Exact Mass285.15
IUPAC Nameethyl 2-(aminomethyl)-2-[(2,4-difluorophenyl)methyl]pentanoate
SMILESCCCC(CN)(Cc1ccc(F)cc1F)C(=O)OCC
InChIInChI=1S/C15H21F2NO2/c1-3-7-15(10-18,14(19)20-4-2)9-11-5-6-12(16)8-13(11)17/h5-6,8H,3-4,7,9-10,18H2,1-2H3
InChIKeyYOPSSSXDRWBMLE-UHFFFAOYSA-N
XLogP2.82
TPSA52.32 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.33
LogP ≤ 52.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

ethyl 2-(aminomethyl)-2-[(4-methylphenyl)methyl]pentanoate
CID 106488221
ethyl 4-amino-2-(2,4-difluorophenyl)-2-methylbutanoate
CID 117049865
ethyl 2-(aminomethyl)-2-[(4-methyl-1,3-thiazol-2-yl)methyl]pentanoate
CID 106488186
2-(aminomethyl)-2-(cyclopropylmethyl)-3-(2,4-difluorophenyl)propanoic acid
CID 106490075
ethyl 2-(aminomethyl)-2-[(2-fluoro-4-methoxyphenyl)methyl]-3-methylbutanoate
CID 106488731
2-[4-(2,4-difluorophenyl)-3-fluorophenyl]-3-ethoxy-2-methyl-3-oxopropanoic acid
CID 21406747
ethyl 2-(aminomethyl)-2-[(5-fluoro-2-methylphenyl)methyl]-3-methylbutanoate
CID 106488682
3-(2,4-difluorophenyl)-2,2-difluoropropanoic acid
CID 116838253
ethyl N-[(2,4-difluorophenyl)methyl]-N-methylcarbamate
CID 60725198
ethyl 2-(aminomethyl)-2-[(2-methoxyphenyl)methyl]butanoate
CID 106487540
ethyl 2-(aminomethyl)-2-[(2-ethyl-1,2,4-triazol-3-yl)methyl]pentanoate
CID 106488249
ethyl 2-(2,4-difluoroanilino)-2-methylpropanoate
CID 115128672

Frequently Asked Questions

What is the IUPAC name of ethyl 2-(aminomethyl)-2-[(2,4-difluorophenyl)methyl]pentanoate?
The IUPAC name of ethyl 2-(aminomethyl)-2-[(2,4-difluorophenyl)methyl]pentanoate (CID 106488224) is ethyl 2-(aminomethyl)-2-[(2,4-difluorophenyl)methyl]pentanoate.
What is the SMILES notation for ethyl 2-(aminomethyl)-2-[(2,4-difluorophenyl)methyl]pentanoate?
The canonical SMILES for ethyl 2-(aminomethyl)-2-[(2,4-difluorophenyl)methyl]pentanoate is CCCC(CN)(Cc1ccc(F)cc1F)C(=O)OCC.
What is the InChIKey of ethyl 2-(aminomethyl)-2-[(2,4-difluorophenyl)methyl]pentanoate?
The InChIKey is YOPSSSXDRWBMLE-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21F2NO2/c1-3-7-15(10-18,14(19)20-4-2)9-11-5-6-12(16)8-13(11)17/h5-6,8H,3-4,7,9-10,18H2,1-2H3.
What are the key properties of ethyl 2-(aminomethyl)-2-[(2,4-difluorophenyl)methyl]pentanoate?
ethyl 2-(aminomethyl)-2-[(2,4-difluorophenyl)methyl]pentanoate has a molecular weight of 285.33 g/mol, XLogP of 2.82, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-(aminomethyl)-2-[(2,4-difluorophenyl)methyl]pentanoate is sourced from PubChem (CID 106488224), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).