benzyl 2-(ethylamino)-4-(methylamino)butanoate

C14H22N2O2 — CID 138598569

IUPACbenzyl 2-(ethylamino)-4-(methylamino)butanoate
SMILESCCNC(CCNC)C(=O)OCc1ccccc1
InChIInChI=1S/C14H22N2O2/c1-3-16-13(9-10-15-2)14(17)18-11-12-7-5-4-6-8-12/h4-8,13,15-16H,3,9-11H2,1-2H3
InChIKeyALWJEBMWHODEDJ-UHFFFAOYSA-N
MW250.34 g/mol
LogP1.32
Rot. Bonds8

About benzyl 2-(ethylamino)-4-(methylamino)butanoate

benzyl 2-(ethylamino)-4-(methylamino)butanoate (PubChem CID 138598569) has the molecular formula C14H22N2O2 and a molecular weight of 250.34 g/mol. Its IUPAC name is benzyl 2-(ethylamino)-4-(methylamino)butanoate.

Molecular Properties

Compound Namebenzyl 2-(ethylamino)-4-(methylamino)butanoate
PubChem CID138598569
Molecular FormulaC14H22N2O2
Molecular Weight250.34 g/mol
Exact Mass250.17
IUPAC Namebenzyl 2-(ethylamino)-4-(methylamino)butanoate
SMILESCCNC(CCNC)C(=O)OCc1ccccc1
InChIInChI=1S/C14H22N2O2/c1-3-16-13(9-10-15-2)14(17)18-11-12-7-5-4-6-8-12/h4-8,13,15-16H,3,9-11H2,1-2H3
InChIKeyALWJEBMWHODEDJ-UHFFFAOYSA-N
XLogP1.32
TPSA50.36 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.34
LogP ≤ 51.32
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

benzyl (2R)-2-(ethylamino)-3-hydroxypropanoate
CID 154332295
benzyl 2-(ethylamino)-4-methylpentanoate
CID 142463414
(2S)-4-(methylamino)-2-(phenylmethoxycarbonylamino)butanoic acid
CID 143421754
4-(methylamino)-2-(phenylmethoxycarbonylamino)butanoic acid
CID 66926655
benzyl (2S)-4-hydroxy-2-(propylamino)butanoate;hydrochloride
CID 172732914
prop-2-enyl (2S)-4-(methylamino)-2-(phenylmethoxycarbonylamino)butanoate
CID 140590597
benzyl (2S)-2-(benzylamino)butanoate
CID 59758756
benzyl (2R)-2-methyl-3-(methylamino)propanoate
CID 131170402
(4S)-4-(methylamino)-5-oxo-5-phenylmethoxypentanoic acid
CID 59366990
benzyl (3R)-3-(ethylamino)butanoate
CID 59005233
benzyl (2R)-2-amino-3-(methylamino)propanoate
CID 95383646
benzyl N-[2-(methylamino)ethyl]carbamate
CID 10822258

Frequently Asked Questions

What is the IUPAC name of benzyl 2-(ethylamino)-4-(methylamino)butanoate?
The IUPAC name of benzyl 2-(ethylamino)-4-(methylamino)butanoate (CID 138598569) is benzyl 2-(ethylamino)-4-(methylamino)butanoate.
What is the SMILES notation for benzyl 2-(ethylamino)-4-(methylamino)butanoate?
The canonical SMILES for benzyl 2-(ethylamino)-4-(methylamino)butanoate is CCNC(CCNC)C(=O)OCc1ccccc1.
What is the InChIKey of benzyl 2-(ethylamino)-4-(methylamino)butanoate?
The InChIKey is ALWJEBMWHODEDJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H22N2O2/c1-3-16-13(9-10-15-2)14(17)18-11-12-7-5-4-6-8-12/h4-8,13,15-16H,3,9-11H2,1-2H3.
What are the key properties of benzyl 2-(ethylamino)-4-(methylamino)butanoate?
benzyl 2-(ethylamino)-4-(methylamino)butanoate has a molecular weight of 250.34 g/mol, XLogP of 1.32, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl 2-(ethylamino)-4-(methylamino)butanoate is sourced from PubChem (CID 138598569), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).