methyl 4-(methylamino)-4-(3-methylphenyl)butanoate

C13H19NO2 — CID 116955565

IUPACmethyl 4-(methylamino)-4-(3-methylphenyl)butanoate
SMILESCNC(CCC(=O)OC)c1cccc(C)c1
InChIInChI=1S/C13H19NO2/c1-10-5-4-6-11(9-10)12(14-2)7-8-13(15)16-3/h4-6,9,12,14H,7-8H2,1-3H3
InChIKeyBOPRREHGDYOXKK-UHFFFAOYSA-N
MW221.30 g/mol
LogP2.21
Rot. Bonds5

About methyl 4-(methylamino)-4-(3-methylphenyl)butanoate

methyl 4-(methylamino)-4-(3-methylphenyl)butanoate (PubChem CID 116955565) has the molecular formula C13H19NO2 and a molecular weight of 221.30 g/mol. Its IUPAC name is methyl 4-(methylamino)-4-(3-methylphenyl)butanoate.

Molecular Properties

Compound Namemethyl 4-(methylamino)-4-(3-methylphenyl)butanoate
PubChem CID116955565
Molecular FormulaC13H19NO2
Molecular Weight221.30 g/mol
Exact Mass221.14
IUPAC Namemethyl 4-(methylamino)-4-(3-methylphenyl)butanoate
SMILESCNC(CCC(=O)OC)c1cccc(C)c1
InChIInChI=1S/C13H19NO2/c1-10-5-4-6-11(9-10)12(14-2)7-8-13(15)16-3/h4-6,9,12,14H,7-8H2,1-3H3
InChIKeyBOPRREHGDYOXKK-UHFFFAOYSA-N
XLogP2.21
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500221.30
LogP ≤ 52.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

methyl 4-(2,4-dimethylphenyl)-4-(methylamino)butanoate
CID 116955511
4-(methylamino)-4-(3-methylphenyl)butan-2-one
CID 116956083
methyl 2-[1-[[2-(methylamino)-2-(3-methylphenyl)ethyl]sulfanylmethyl]cyclopropyl]acetate
CID 107778544
methyl 4-(methylamino)-4-(5,6,7,8-tetrahydronaphthalen-2-yl)butanoate
CID 116955498
3-(4-methoxyphenyl)-N-methyl-1-(3-methylphenyl)propan-1-amine
CID 65444758
N-methyl-1-(3-methylphenyl)decan-1-amine
CID 55186614
N-methyl-1-(3-methylphenyl)hex-4-yn-1-amine
CID 104804760
N-methyl-1-(3-methylphenyl)-3-phenylpropan-1-amine
CID 60818529
methyl 4-(methylamino)-4-(4-propan-2-yloxyphenyl)butanoate
CID 116955534
ethane;methyl 3-amino-3-(3-methylphenyl)propanoate
CID 143672007
(2R)-4-methoxy-2-(3-methylphenyl)-4-oxobutanoic acid
CID 159328207
methyl 4-amino-4-methyl-3-(3-methylphenyl)pentanoate
CID 66089772

Frequently Asked Questions

What is the IUPAC name of methyl 4-(methylamino)-4-(3-methylphenyl)butanoate?
The IUPAC name of methyl 4-(methylamino)-4-(3-methylphenyl)butanoate (CID 116955565) is methyl 4-(methylamino)-4-(3-methylphenyl)butanoate.
What is the SMILES notation for methyl 4-(methylamino)-4-(3-methylphenyl)butanoate?
The canonical SMILES for methyl 4-(methylamino)-4-(3-methylphenyl)butanoate is CNC(CCC(=O)OC)c1cccc(C)c1.
What is the InChIKey of methyl 4-(methylamino)-4-(3-methylphenyl)butanoate?
The InChIKey is BOPRREHGDYOXKK-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19NO2/c1-10-5-4-6-11(9-10)12(14-2)7-8-13(15)16-3/h4-6,9,12,14H,7-8H2,1-3H3.
What are the key properties of methyl 4-(methylamino)-4-(3-methylphenyl)butanoate?
methyl 4-(methylamino)-4-(3-methylphenyl)butanoate has a molecular weight of 221.30 g/mol, XLogP of 2.21, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-(methylamino)-4-(3-methylphenyl)butanoate is sourced from PubChem (CID 116955565), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).