methyl 4-(2-methylpropylamino)benzoate

C12H17NO2 — CID 12045610

IUPACmethyl 4-(2-methylpropylamino)benzoate
SMILESCOC(=O)c1ccc(NCC(C)C)cc1
InChIInChI=1S/C12H17NO2/c1-9(2)8-13-11-6-4-10(5-7-11)12(14)15-3/h4-7,9,13H,8H2,1-3H3
InChIKeyRTGONJRQTJJOBR-UHFFFAOYSA-N
MW207.27 g/mol
LogP2.54
Rot. Bonds4

About methyl 4-(2-methylpropylamino)benzoate

methyl 4-(2-methylpropylamino)benzoate (PubChem CID 12045610) has the molecular formula C12H17NO2 and a molecular weight of 207.27 g/mol. Its IUPAC name is methyl 4-(2-methylpropylamino)benzoate.

Molecular Properties

Compound Namemethyl 4-(2-methylpropylamino)benzoate
PubChem CID12045610
Molecular FormulaC12H17NO2
Molecular Weight207.27 g/mol
Exact Mass207.13
IUPAC Namemethyl 4-(2-methylpropylamino)benzoate
SMILESCOC(=O)c1ccc(NCC(C)C)cc1
InChIInChI=1S/C12H17NO2/c1-9(2)8-13-11-6-4-10(5-7-11)12(14)15-3/h4-7,9,13H,8H2,1-3H3
InChIKeyRTGONJRQTJJOBR-UHFFFAOYSA-N
XLogP2.54
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500207.27
LogP ≤ 52.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

methyl 4-[(3-methoxy-2-methyl-3-oxopropyl)amino]benzoate
CID 82316695
methyl 4-[[2-[4-(3-methylbutanoylamino)anilino]-2-oxoethyl]amino]benzoate
CID 54816789
N,N-diethyl-4-(2-methylpropylamino)benzamide
CID 102002843
methyl 2-methoxy-4-(2-methylpropylamino)benzoate
CID 83295320
methyl 4-[[3-(2-methylpropylamino)-1,2,4-triazin-5-yl]amino]benzoate
CID 112940603
methyl 4-(2,3-dioxobutylamino)benzoate
CID 71772794
propyl 4-[(3-methoxy-2-methyl-3-oxopropyl)amino]benzoate
CID 82316672
methyl 4-[[2-(2-methylpropylamino)pyridine-4-carbonyl]amino]benzoate
CID 109165776
4-(2-methylpropylamino)phenol
CID 15847203
methyl 4-[[(2S)-2-methylbutanoyl]amino]benzoate
CID 838061
methyl 4-chloro-3-[[5-(2-methylpropylamino)pyridine-2-carbonyl]amino]benzoate
CID 109181345
dimethyl benzene-1,4-dicarboxylate;ethane-1,2-diol
CID 19938676

Frequently Asked Questions

What is the IUPAC name of methyl 4-(2-methylpropylamino)benzoate?
The IUPAC name of methyl 4-(2-methylpropylamino)benzoate (CID 12045610) is methyl 4-(2-methylpropylamino)benzoate.
What is the SMILES notation for methyl 4-(2-methylpropylamino)benzoate?
The canonical SMILES for methyl 4-(2-methylpropylamino)benzoate is COC(=O)c1ccc(NCC(C)C)cc1.
What is the InChIKey of methyl 4-(2-methylpropylamino)benzoate?
The InChIKey is RTGONJRQTJJOBR-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17NO2/c1-9(2)8-13-11-6-4-10(5-7-11)12(14)15-3/h4-7,9,13H,8H2,1-3H3.
What are the key properties of methyl 4-(2-methylpropylamino)benzoate?
methyl 4-(2-methylpropylamino)benzoate has a molecular weight of 207.27 g/mol, XLogP of 2.54, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-(2-methylpropylamino)benzoate is sourced from PubChem (CID 12045610), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).