methyl 3-[methyl-[2-(3-methylphenyl)ethyl]amino]propanoate

C14H21NO2 — CID 115232585

IUPACmethyl 3-[methyl-[2-(3-methylphenyl)ethyl]amino]propanoate
SMILESCOC(=O)CCN(C)CCc1cccc(C)c1
InChIInChI=1S/C14H21NO2/c1-12-5-4-6-13(11-12)7-9-15(2)10-8-14(16)17-3/h4-6,11H,7-10H2,1-3H3
InChIKeyKSMISSXQUNHGBO-UHFFFAOYSA-N
MW235.33 g/mol
LogP2.03
Rot. Bonds6

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

methyl 3-[methyl-[2-(3-methylphenyl)ethyl]amino]propanoate (PubChem CID 115232585) has the molecular formula C14H21NO2 and a molecular weight of 235.33 g/mol. Its IUPAC name is methyl 3-[methyl-[2-(3-methylphenyl)ethyl]amino]propanoate.

Molecular Properties

Compound Namemethyl 3-[methyl-[2-(3-methylphenyl)ethyl]amino]propanoate
PubChem CID115232585
Molecular FormulaC14H21NO2
Molecular Weight235.33 g/mol
Exact Mass235.16
IUPAC Namemethyl 3-[methyl-[2-(3-methylphenyl)ethyl]amino]propanoate
SMILESCOC(=O)CCN(C)CCc1cccc(C)c1
InChIInChI=1S/C14H21NO2/c1-12-5-4-6-13(11-12)7-9-15(2)10-8-14(16)17-3/h4-6,11H,7-10H2,1-3H3
InChIKeyKSMISSXQUNHGBO-UHFFFAOYSA-N
XLogP2.03
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500235.33
LogP ≤ 52.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

methyl 4-[methyl-[2-(3-methylphenyl)ethyl]amino]butanoate
CID 115233522
ethyl 2-[methyl-[2-(3-methylphenyl)ethyl]amino]acetate
CID 115257572
methyl 3-[2-(3,4-difluorophenyl)ethyl-methylamino]propanoate
CID 115232572
[methyl-[2-(3-methylphenyl)ethyl]amino]methanol
CID 115229547
methyl 3-[methyl-[(3-methylphenyl)methyl]amino]-3-oxopropanoate
CID 115174419
methyl 3-[[2-(3-methylphenyl)acetyl]-propan-2-ylamino]propanoate
CID 56789344
methyl 3-[2-(4-chlorophenyl)ethyl-methylamino]propanoate
CID 115232554
N-[2-[methyl-[2-(3-methylphenyl)ethyl]amino]ethyl]formamide
CID 142389999
4-[methyl-[(3-methylphenyl)methyl]amino]butan-2-one
CID 62031141
methyl 3-[2-(3-bromo-4-methoxyphenyl)ethyl-methylamino]propanoate
CID 115232567
methyl 4-[2-(3-methylphenyl)ethyl-prop-2-enylcarbamoyl]pent-4-enoate
CID 71534850
2,2-dimethyl-3-[methyl-[2-(3-methylphenyl)ethyl]amino]propanoic acid
CID 115136684

Frequently Asked Questions

What is the IUPAC name of methyl 3-[methyl-[2-(3-methylphenyl)ethyl]amino]propanoate?
The IUPAC name of methyl 3-[methyl-[2-(3-methylphenyl)ethyl]amino]propanoate (CID 115232585) is methyl 3-[methyl-[2-(3-methylphenyl)ethyl]amino]propanoate.
What is the SMILES notation for methyl 3-[methyl-[2-(3-methylphenyl)ethyl]amino]propanoate?
The canonical SMILES for methyl 3-[methyl-[2-(3-methylphenyl)ethyl]amino]propanoate is COC(=O)CCN(C)CCc1cccc(C)c1.
What is the InChIKey of methyl 3-[methyl-[2-(3-methylphenyl)ethyl]amino]propanoate?
The InChIKey is KSMISSXQUNHGBO-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21NO2/c1-12-5-4-6-13(11-12)7-9-15(2)10-8-14(16)17-3/h4-6,11H,7-10H2,1-3H3.
What are the key properties of methyl 3-[methyl-[2-(3-methylphenyl)ethyl]amino]propanoate?
methyl 3-[methyl-[2-(3-methylphenyl)ethyl]amino]propanoate has a molecular weight of 235.33 g/mol, XLogP of 2.03, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[methyl-[2-(3-methylphenyl)ethyl]amino]propanoate is sourced from PubChem (CID 115232585), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).