ethyl 4-(benzylamino)-3-methylbutanoate

C14H21NO2 — CID 174566345

IUPACethyl 4-(benzylamino)-3-methylbutanoate
SMILESCCOC(=O)CC(C)CNCc1ccccc1
InChIInChI=1S/C14H21NO2/c1-3-17-14(16)9-12(2)10-15-11-13-7-5-4-6-8-13/h4-8,12,15H,3,9-11H2,1-2H3
InChIKeySQZMWACUPXXZPB-UHFFFAOYSA-N
MW235.33 g/mol
LogP2.37
Rot. Bonds7

About ethyl 4-(benzylamino)-3-methylbutanoate

ethyl 4-(benzylamino)-3-methylbutanoate (PubChem CID 174566345) has the molecular formula C14H21NO2 and a molecular weight of 235.33 g/mol. Its IUPAC name is ethyl 4-(benzylamino)-3-methylbutanoate.

Molecular Properties

Compound Nameethyl 4-(benzylamino)-3-methylbutanoate
PubChem CID174566345
Molecular FormulaC14H21NO2
Molecular Weight235.33 g/mol
Exact Mass235.16
IUPAC Nameethyl 4-(benzylamino)-3-methylbutanoate
SMILESCCOC(=O)CC(C)CNCc1ccccc1
InChIInChI=1S/C14H21NO2/c1-3-17-14(16)9-12(2)10-15-11-13-7-5-4-6-8-13/h4-8,12,15H,3,9-11H2,1-2H3
InChIKeySQZMWACUPXXZPB-UHFFFAOYSA-N
XLogP2.37
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500235.33
LogP ≤ 52.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

ethyl 2-[[1-(benzylamino)propan-2-yl-methylamino]methylideneamino]acetate
CID 143837144
ethyl 2-(benzylamino)acetate;oxalic acid
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N-benzylethanamine;diethyl 2-methylpropanedioate
CID 142885461
ethyl (2S)-3-(benzylamino)-2-methylsulfanylpropanoate
CID 125496564
methyl (2S)-3-(benzylamino)-2-methylpropanoate
CID 7020995
diethyl (2S)-2-(benzylamino)butanedioate
CID 124630136
1-(benzylamino)propan-2-yl propanoate
CID 82533604
ethyl 5-(benzylamino)pentanoate;hydrochloride
CID 6602878
ethyl 3-hydroxy-4-[(3-methylphenyl)methylamino]butanoate
CID 103239917
ethyl 3-hydroxy-4-(2-phenylethylamino)butanoate
CID 103234112
2-[(benzylamino)methyl]butanamide
CID 71433052
N-benzyl-3-chloro-2-methylpropan-1-amine
CID 65031724

Frequently Asked Questions

What is the IUPAC name of ethyl 4-(benzylamino)-3-methylbutanoate?
The IUPAC name of ethyl 4-(benzylamino)-3-methylbutanoate (CID 174566345) is ethyl 4-(benzylamino)-3-methylbutanoate.
What is the SMILES notation for ethyl 4-(benzylamino)-3-methylbutanoate?
The canonical SMILES for ethyl 4-(benzylamino)-3-methylbutanoate is CCOC(=O)CC(C)CNCc1ccccc1.
What is the InChIKey of ethyl 4-(benzylamino)-3-methylbutanoate?
The InChIKey is SQZMWACUPXXZPB-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21NO2/c1-3-17-14(16)9-12(2)10-15-11-13-7-5-4-6-8-13/h4-8,12,15H,3,9-11H2,1-2H3.
What are the key properties of ethyl 4-(benzylamino)-3-methylbutanoate?
ethyl 4-(benzylamino)-3-methylbutanoate has a molecular weight of 235.33 g/mol, XLogP of 2.37, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-(benzylamino)-3-methylbutanoate is sourced from PubChem (CID 174566345), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).