methyl 3-(benzylamino)-4-methylpentanoate

C14H21NO2 — CID 11333802

IUPACmethyl 3-(benzylamino)-4-methylpentanoate
SMILESCOC(=O)CC(NCc1ccccc1)C(C)C
InChIInChI=1S/C14H21NO2/c1-11(2)13(9-14(16)17-3)15-10-12-7-5-4-6-8-12/h4-8,11,13,15H,9-10H2,1-3H3
InChIKeyIERRFRAHEYDEAH-UHFFFAOYSA-N
MW235.33 g/mol
LogP2.36
Rot. Bonds6

About methyl 3-(benzylamino)-4-methylpentanoate

methyl 3-(benzylamino)-4-methylpentanoate (PubChem CID 11333802) has the molecular formula C14H21NO2 and a molecular weight of 235.33 g/mol. Its IUPAC name is methyl 3-(benzylamino)-4-methylpentanoate.

Molecular Properties

Compound Namemethyl 3-(benzylamino)-4-methylpentanoate
PubChem CID11333802
Molecular FormulaC14H21NO2
Molecular Weight235.33 g/mol
Exact Mass235.16
IUPAC Namemethyl 3-(benzylamino)-4-methylpentanoate
SMILESCOC(=O)CC(NCc1ccccc1)C(C)C
InChIInChI=1S/C14H21NO2/c1-11(2)13(9-14(16)17-3)15-10-12-7-5-4-6-8-12/h4-8,11,13,15H,9-10H2,1-3H3
InChIKeyIERRFRAHEYDEAH-UHFFFAOYSA-N
XLogP2.36
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500235.33
LogP ≤ 52.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

benzyl (3S)-3-(benzylamino)-4-methylpentanoate
CID 101135569
methyl 3-(benzylamino)butanoate
CID 13416927
methyl 4-methyl-3-[(4-nitrophenyl)methylamino]pentanoate
CID 23067147
methyl 3-[(2-fluorophenyl)methylamino]-4-methylpentanoate
CID 23067099
methyl 3-anilino-4-methylpentanoate
CID 86003942
methyl (3S)-4-methyl-3-(phenylmethoxycarbonylamino)pentanoate
CID 71742201
dimethyl 2-(benzylamino)propanedioate
CID 562185
methyl 3-(benzylamino)-3-cyclopropylpropanoate
CID 134161981
methyl (3R)-3-methyl-4-phenylbutanoate
CID 641406
N-benzyl-2-methyl-5-phenylhex-5-en-3-amine
CID 102298345
methyl (2S)-2-(benzylamino)-3-methylbutanoate;hydrochloride
CID 56777091
(3R,4R)-3-(benzylamino)-4-hydroxypentanoic acid
CID 141366612

Frequently Asked Questions

What is the IUPAC name of methyl 3-(benzylamino)-4-methylpentanoate?
The IUPAC name of methyl 3-(benzylamino)-4-methylpentanoate (CID 11333802) is methyl 3-(benzylamino)-4-methylpentanoate.
What is the SMILES notation for methyl 3-(benzylamino)-4-methylpentanoate?
The canonical SMILES for methyl 3-(benzylamino)-4-methylpentanoate is COC(=O)CC(NCc1ccccc1)C(C)C.
What is the InChIKey of methyl 3-(benzylamino)-4-methylpentanoate?
The InChIKey is IERRFRAHEYDEAH-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21NO2/c1-11(2)13(9-14(16)17-3)15-10-12-7-5-4-6-8-12/h4-8,11,13,15H,9-10H2,1-3H3.
What are the key properties of methyl 3-(benzylamino)-4-methylpentanoate?
methyl 3-(benzylamino)-4-methylpentanoate has a molecular weight of 235.33 g/mol, XLogP of 2.36, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-(benzylamino)-4-methylpentanoate is sourced from PubChem (CID 11333802), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).