methyl 2-[(3-cyanophenyl)methylamino]-4-methylpentanoate

C15H20N2O2 — CID 43231753

IUPACmethyl 2-[(3-cyanophenyl)methylamino]-4-methylpentanoate
SMILESCOC(=O)C(CC(C)C)NCc1cccc(C#N)c1
InChIInChI=1S/C15H20N2O2/c1-11(2)7-14(15(18)19-3)17-10-13-6-4-5-12(8-13)9-16/h4-6,8,11,14,17H,7,10H2,1-3H3
InChIKeyIYUPHDKYGHXXPK-UHFFFAOYSA-N
MW260.34 g/mol
LogP2.24
Rot. Bonds6

About methyl 2-[(3-cyanophenyl)methylamino]-4-methylpentanoate

methyl 2-[(3-cyanophenyl)methylamino]-4-methylpentanoate (PubChem CID 43231753) has the molecular formula C15H20N2O2 and a molecular weight of 260.34 g/mol. Its IUPAC name is methyl 2-[(3-cyanophenyl)methylamino]-4-methylpentanoate.

Molecular Properties

Compound Namemethyl 2-[(3-cyanophenyl)methylamino]-4-methylpentanoate
PubChem CID43231753
Molecular FormulaC15H20N2O2
Molecular Weight260.34 g/mol
Exact Mass260.15
IUPAC Namemethyl 2-[(3-cyanophenyl)methylamino]-4-methylpentanoate
SMILESCOC(=O)C(CC(C)C)NCc1cccc(C#N)c1
InChIInChI=1S/C15H20N2O2/c1-11(2)7-14(15(18)19-3)17-10-13-6-4-5-12(8-13)9-16/h4-6,8,11,14,17H,7,10H2,1-3H3
InChIKeyIYUPHDKYGHXXPK-UHFFFAOYSA-N
XLogP2.24
TPSA62.12 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500260.34
LogP ≤ 52.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

3-[[(1-methoxy-4-methyl-1-oxopentan-2-yl)amino]methyl]benzoic acid
CID 103245759
methyl 2-[(4-cyano-2,6-difluorophenyl)methylamino]-4-methylpentanoate
CID 107037890
methyl 2-[(3,4-dichlorophenyl)methylamino]-4-methylpentanoate
CID 43230623
1-[(3-cyanophenyl)methyl]-3-propan-2-ylurea
CID 47186523
methyl 2-[(3-cyano-2-fluorophenyl)methylamino]-4-methylpentanoate
CID 107114513
methyl 5-[1-[(3-cyanophenyl)methylamino]ethyl]furan-2-carboxylate
CID 103240174
methyl 2-[[2-(4-cyanophenyl)acetyl]amino]-4-methylpentanoate
CID 62403491
methyl 2-[(3,5-difluorophenyl)methylamino]-4-methylpentanoate
CID 105403073
methyl 2-[(4-chlorophenyl)methylamino]-4-methylpentanoate
CID 43230599
methyl 2-[(3-cyanophenyl)methylsulfonyl]butanoate
CID 82177766
methyl 2-[(4-tert-butylphenyl)methylamino]-4-methylpentanoate
CID 43231003
methyl 2-[(3,5-difluoro-4-hydroxyphenyl)methylamino]-4-methylpentanoate
CID 79892167

Frequently Asked Questions

What is the IUPAC name of methyl 2-[(3-cyanophenyl)methylamino]-4-methylpentanoate?
The IUPAC name of methyl 2-[(3-cyanophenyl)methylamino]-4-methylpentanoate (CID 43231753) is methyl 2-[(3-cyanophenyl)methylamino]-4-methylpentanoate.
What is the SMILES notation for methyl 2-[(3-cyanophenyl)methylamino]-4-methylpentanoate?
The canonical SMILES for methyl 2-[(3-cyanophenyl)methylamino]-4-methylpentanoate is COC(=O)C(CC(C)C)NCc1cccc(C#N)c1.
What is the InChIKey of methyl 2-[(3-cyanophenyl)methylamino]-4-methylpentanoate?
The InChIKey is IYUPHDKYGHXXPK-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20N2O2/c1-11(2)7-14(15(18)19-3)17-10-13-6-4-5-12(8-13)9-16/h4-6,8,11,14,17H,7,10H2,1-3H3.
What are the key properties of methyl 2-[(3-cyanophenyl)methylamino]-4-methylpentanoate?
methyl 2-[(3-cyanophenyl)methylamino]-4-methylpentanoate has a molecular weight of 260.34 g/mol, XLogP of 2.24, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[(3-cyanophenyl)methylamino]-4-methylpentanoate is sourced from PubChem (CID 43231753), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).