ethane;methyl 2-(benzylamino)propanoate

C13H21NO2 — CID 91349755

IUPACethane;methyl 2-(benzylamino)propanoate
SMILESCC.COC(=O)C(C)NCc1ccccc1
InChIInChI=1S/C11H15NO2.C2H6/c1-9(11(13)14-2)12-8-10-6-4-3-5-7-10;1-2/h3-7,9,12H,8H2,1-2H3;1-2H3
InChIKeyYJBFTSDNAVJAHC-UHFFFAOYSA-N
MW223.32 g/mol
LogP2.36
Rot. Bonds4

About ethane;methyl 2-(benzylamino)propanoate

ethane;methyl 2-(benzylamino)propanoate (PubChem CID 91349755) has the molecular formula C13H21NO2 and a molecular weight of 223.32 g/mol. Its IUPAC name is ethane;methyl 2-(benzylamino)propanoate.

Molecular Properties

Compound Nameethane;methyl 2-(benzylamino)propanoate
PubChem CID91349755
Molecular FormulaC13H21NO2
Molecular Weight223.32 g/mol
Exact Mass223.16
IUPAC Nameethane;methyl 2-(benzylamino)propanoate
SMILESCC.COC(=O)C(C)NCc1ccccc1
InChIInChI=1S/C11H15NO2.C2H6/c1-9(11(13)14-2)12-8-10-6-4-3-5-7-10;1-2/h3-7,9,12H,8H2,1-2H3;1-2H3
InChIKeyYJBFTSDNAVJAHC-UHFFFAOYSA-N
XLogP2.36
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500223.32
LogP ≤ 52.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

benzyl (2S)-2-(benzylamino)propanoate
CID 15488196
methyl 2-[(4-methylphenyl)methylamino]propanoate
CID 19362169
dimethyl 2-(benzylamino)propanedioate
CID 562185
methyl (2S)-2-(pyridin-4-ylmethylamino)propanoate
CID 43230288
methyl 2-[(4-methoxyphenyl)methylamino]propanoate
CID 60780821
methyl 2-[(4-carbamoylphenyl)methylamino]propanoate
CID 60781943
benzaldehyde;methane;methyl (2R)-2-aminopropanoate;methyl (2R)-2-(benzylamino)propanoate;hydrochloride
CID 157166135
methyl 2-[(3-methylphenyl)methylamino]propanoate
CID 60691173
methyl 2-[(3-hydroxyphenyl)methylamino]propanoate
CID 60780652
methyl (2S)-2-(benzylamino)-3-methylbutanoate;hydrochloride
CID 56777091
methyl 2-(naphthalen-2-ylmethylamino)propanoate
CID 60691147
methyl (2S)-2-(pyridin-3-ylmethylamino)propanoate
CID 43723601

Frequently Asked Questions

What is the IUPAC name of ethane;methyl 2-(benzylamino)propanoate?
The IUPAC name of ethane;methyl 2-(benzylamino)propanoate (CID 91349755) is ethane;methyl 2-(benzylamino)propanoate.
What is the SMILES notation for ethane;methyl 2-(benzylamino)propanoate?
The canonical SMILES for ethane;methyl 2-(benzylamino)propanoate is CC.COC(=O)C(C)NCc1ccccc1.
What is the InChIKey of ethane;methyl 2-(benzylamino)propanoate?
The InChIKey is YJBFTSDNAVJAHC-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H15NO2.C2H6/c1-9(11(13)14-2)12-8-10-6-4-3-5-7-10;1-2/h3-7,9,12H,8H2,1-2H3;1-2H3.
What are the key properties of ethane;methyl 2-(benzylamino)propanoate?
ethane;methyl 2-(benzylamino)propanoate has a molecular weight of 223.32 g/mol, XLogP of 2.36, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;methyl 2-(benzylamino)propanoate is sourced from PubChem (CID 91349755), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).