methyl 3-[hexan-2-yl(methyl)amino]-2-methylbenzoate

C16H25NO2 — CID 138547858

IUPACmethyl 3-[hexan-2-yl(methyl)amino]-2-methylbenzoate
SMILESCCCCC(C)N(C)c1cccc(C(=O)OC)c1C
InChIInChI=1S/C16H25NO2/c1-6-7-9-12(2)17(4)15-11-8-10-14(13(15)3)16(18)19-5/h8,10-12H,6-7,9H2,1-5H3
InChIKeyPLYHHXWKATWZOQ-UHFFFAOYSA-N
MW263.38 g/mol
LogP3.80
Rot. Bonds6

About methyl 3-[hexan-2-yl(methyl)amino]-2-methylbenzoate

methyl 3-[hexan-2-yl(methyl)amino]-2-methylbenzoate (PubChem CID 138547858) has the molecular formula C16H25NO2 and a molecular weight of 263.38 g/mol. Its IUPAC name is methyl 3-[hexan-2-yl(methyl)amino]-2-methylbenzoate.

Molecular Properties

Compound Namemethyl 3-[hexan-2-yl(methyl)amino]-2-methylbenzoate
PubChem CID138547858
Molecular FormulaC16H25NO2
Molecular Weight263.38 g/mol
Exact Mass263.19
IUPAC Namemethyl 3-[hexan-2-yl(methyl)amino]-2-methylbenzoate
SMILESCCCCC(C)N(C)c1cccc(C(=O)OC)c1C
InChIInChI=1S/C16H25NO2/c1-6-7-9-12(2)17(4)15-11-8-10-14(13(15)3)16(18)19-5/h8,10-12H,6-7,9H2,1-5H3
InChIKeyPLYHHXWKATWZOQ-UHFFFAOYSA-N
XLogP3.80
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500263.38
LogP ≤ 53.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

methyl 2-(hexan-2-ylamino)benzoate
CID 43774536
methyl 2-amino-3-(heptan-2-ylamino)benzoate
CID 113332721
methyl 2-[[(2R)-octan-2-yl]amino]benzoate
CID 93257053
methyl 2-methyl-3-[1-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]butyl]benzoate
CID 143322644
methyl 2-methyl-3-propanethioylbenzoate
CID 152691569
methyl 2-[[1-(dimethylamino)-1-oxopropan-2-yl]-methylamino]benzoate
CID 62025983
ethyl 3-amino-2-(hexan-2-ylamino)benzoate
CID 112578770
methyl 2-amino-3-[1-(dimethylamino)propan-2-yl-ethylamino]benzoate
CID 103190547
methyl 3-[3-(ethylamino)butanoylamino]-2-methylbenzoate
CID 62838643
methyl 2-[methyl(3-oxododecanoyl)amino]benzoate
CID 87566674
1-O-methyl 2-O-pentan-2-yl benzene-1,2-dicarboxylate
CID 6424485
ethyl 2-(hexan-2-ylamino)benzoate
CID 43774647

Frequently Asked Questions

What is the IUPAC name of methyl 3-[hexan-2-yl(methyl)amino]-2-methylbenzoate?
The IUPAC name of methyl 3-[hexan-2-yl(methyl)amino]-2-methylbenzoate (CID 138547858) is methyl 3-[hexan-2-yl(methyl)amino]-2-methylbenzoate.
What is the SMILES notation for methyl 3-[hexan-2-yl(methyl)amino]-2-methylbenzoate?
The canonical SMILES for methyl 3-[hexan-2-yl(methyl)amino]-2-methylbenzoate is CCCCC(C)N(C)c1cccc(C(=O)OC)c1C.
What is the InChIKey of methyl 3-[hexan-2-yl(methyl)amino]-2-methylbenzoate?
The InChIKey is PLYHHXWKATWZOQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H25NO2/c1-6-7-9-12(2)17(4)15-11-8-10-14(13(15)3)16(18)19-5/h8,10-12H,6-7,9H2,1-5H3.
What are the key properties of methyl 3-[hexan-2-yl(methyl)amino]-2-methylbenzoate?
methyl 3-[hexan-2-yl(methyl)amino]-2-methylbenzoate has a molecular weight of 263.38 g/mol, XLogP of 3.80, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[hexan-2-yl(methyl)amino]-2-methylbenzoate is sourced from PubChem (CID 138547858), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).