methyl 4-[methyl-[2-(3-methylphenyl)ethyl]amino]butanoate

C15H23NO2 — CID 115233522

IUPACmethyl 4-[methyl-[2-(3-methylphenyl)ethyl]amino]butanoate
SMILESCOC(=O)CCCN(C)CCc1cccc(C)c1
InChIInChI=1S/C15H23NO2/c1-13-6-4-7-14(12-13)9-11-16(2)10-5-8-15(17)18-3/h4,6-7,12H,5,8-11H2,1-3H3
InChIKeyDQPDZQJGEJKUBH-UHFFFAOYSA-N
MW249.35 g/mol
LogP2.42
Rot. Bonds7

About methyl 4-[methyl-[2-(3-methylphenyl)ethyl]amino]butanoate

methyl 4-[methyl-[2-(3-methylphenyl)ethyl]amino]butanoate (PubChem CID 115233522) has the molecular formula C15H23NO2 and a molecular weight of 249.35 g/mol. Its IUPAC name is methyl 4-[methyl-[2-(3-methylphenyl)ethyl]amino]butanoate.

Molecular Properties

Compound Namemethyl 4-[methyl-[2-(3-methylphenyl)ethyl]amino]butanoate
PubChem CID115233522
Molecular FormulaC15H23NO2
Molecular Weight249.35 g/mol
Exact Mass249.17
IUPAC Namemethyl 4-[methyl-[2-(3-methylphenyl)ethyl]amino]butanoate
SMILESCOC(=O)CCCN(C)CCc1cccc(C)c1
InChIInChI=1S/C15H23NO2/c1-13-6-4-7-14(12-13)9-11-16(2)10-5-8-15(17)18-3/h4,6-7,12H,5,8-11H2,1-3H3
InChIKeyDQPDZQJGEJKUBH-UHFFFAOYSA-N
XLogP2.42
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500249.35
LogP ≤ 52.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

methyl 3-[methyl-[2-(3-methylphenyl)ethyl]amino]propanoate
CID 115232585
methyl 4-[2-(4-ethylphenyl)ethyl-methylamino]butanoate
CID 115233508
ethyl 2-[methyl-[2-(3-methylphenyl)ethyl]amino]acetate
CID 115257572
N-[2-[methyl-[2-(3-methylphenyl)ethyl]amino]ethyl]formamide
CID 142389999
methyl 4-[(3-methylphenyl)methylamino]butanoate
CID 60694757
4-[2-(3-methoxyphenyl)ethyl-methylamino]butanoic acid
CID 115218804
[methyl-[2-(3-methylphenyl)ethyl]amino]methanol
CID 115229547
methyl 4-[2-(3-methylphenyl)ethyl-prop-2-enylcarbamoyl]pent-4-enoate
CID 71534850
methyl 3-[methyl-[(3-methylphenyl)methyl]amino]-3-oxopropanoate
CID 115174419
methyl 3-[2-(3,4-difluorophenyl)ethyl-methylamino]propanoate
CID 115232572
bis[(3-methylphenyl)methyl] pentanedioate
CID 91711013
4-[methyl-[(3-methylphenyl)methyl]amino]butan-2-one
CID 62031141

Frequently Asked Questions

What is the IUPAC name of methyl 4-[methyl-[2-(3-methylphenyl)ethyl]amino]butanoate?
The IUPAC name of methyl 4-[methyl-[2-(3-methylphenyl)ethyl]amino]butanoate (CID 115233522) is methyl 4-[methyl-[2-(3-methylphenyl)ethyl]amino]butanoate.
What is the SMILES notation for methyl 4-[methyl-[2-(3-methylphenyl)ethyl]amino]butanoate?
The canonical SMILES for methyl 4-[methyl-[2-(3-methylphenyl)ethyl]amino]butanoate is COC(=O)CCCN(C)CCc1cccc(C)c1.
What is the InChIKey of methyl 4-[methyl-[2-(3-methylphenyl)ethyl]amino]butanoate?
The InChIKey is DQPDZQJGEJKUBH-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H23NO2/c1-13-6-4-7-14(12-13)9-11-16(2)10-5-8-15(17)18-3/h4,6-7,12H,5,8-11H2,1-3H3.
What are the key properties of methyl 4-[methyl-[2-(3-methylphenyl)ethyl]amino]butanoate?
methyl 4-[methyl-[2-(3-methylphenyl)ethyl]amino]butanoate has a molecular weight of 249.35 g/mol, XLogP of 2.42, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[methyl-[2-(3-methylphenyl)ethyl]amino]butanoate is sourced from PubChem (CID 115233522), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).