methyl 4-[(3-methoxy-3-methylbutyl)amino]-3-methylbenzoate

C15H23NO3 — CID 102975647

IUPACmethyl 4-[(3-methoxy-3-methylbutyl)amino]-3-methylbenzoate
SMILESCOC(=O)c1ccc(NCCC(C)(C)OC)c(C)c1
InChIInChI=1S/C15H23NO3/c1-11-10-12(14(17)18-4)6-7-13(11)16-9-8-15(2,3)19-5/h6-7,10,16H,8-9H2,1-5H3
InChIKeyDSJPVKYYAKXMPG-UHFFFAOYSA-N
MW265.35 g/mol
LogP3.01
Rot. Bonds6

About methyl 4-[(3-methoxy-3-methylbutyl)amino]-3-methylbenzoate

methyl 4-[(3-methoxy-3-methylbutyl)amino]-3-methylbenzoate (PubChem CID 102975647) has the molecular formula C15H23NO3 and a molecular weight of 265.35 g/mol. Its IUPAC name is methyl 4-[(3-methoxy-3-methylbutyl)amino]-3-methylbenzoate.

Molecular Properties

Compound Namemethyl 4-[(3-methoxy-3-methylbutyl)amino]-3-methylbenzoate
PubChem CID102975647
Molecular FormulaC15H23NO3
Molecular Weight265.35 g/mol
Exact Mass265.17
IUPAC Namemethyl 4-[(3-methoxy-3-methylbutyl)amino]-3-methylbenzoate
SMILESCOC(=O)c1ccc(NCCC(C)(C)OC)c(C)c1
InChIInChI=1S/C15H23NO3/c1-11-10-12(14(17)18-4)6-7-13(11)16-9-8-15(2,3)19-5/h6-7,10,16H,8-9H2,1-5H3
InChIKeyDSJPVKYYAKXMPG-UHFFFAOYSA-N
XLogP3.01
TPSA47.56 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500265.35
LogP ≤ 53.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

methyl 4-(ethylamino)-3-methylbenzoate
CID 43730612
ethyl 3-bromo-4-[(3-methoxy-3-methylbutyl)amino]benzoate
CID 106675161
4-methoxy-N-(3-methoxy-3-methylbutyl)-2-methylaniline
CID 102975776
methyl 4-[(3-hydroxy-2,2-dimethylpropyl)amino]-3-methylbenzoate
CID 81410818
(3-methoxy-3-methylbutyl) 3,4-dimethylbenzoate
CID 130399772
methyl 5-fluoro-2-[(3-methoxy-3-methylbutyl)amino]benzoate
CID 106675284
methyl 3-[(4-methoxy-4-methylpentan-2-yl)amino]-4-methylbenzoate
CID 43680459
3-methyl-4-(3,3,3-trifluoropropylamino)benzoic acid
CID 63227444
methyl 4-[(4-bromophenyl)methylamino]-3-methylbenzoate
CID 43730509
methyl 3-amino-4-(3,3,3-trifluoropropylamino)benzoate
CID 63227606
methyl 3-methyl-4-[(3,5,6-trimethylpyrazin-2-yl)methylamino]benzoate
CID 174534695
methyl 3-[(2-hydroxy-2-methylpropyl)amino]-4-methylbenzoate
CID 22287213

Frequently Asked Questions

What is the IUPAC name of methyl 4-[(3-methoxy-3-methylbutyl)amino]-3-methylbenzoate?
The IUPAC name of methyl 4-[(3-methoxy-3-methylbutyl)amino]-3-methylbenzoate (CID 102975647) is methyl 4-[(3-methoxy-3-methylbutyl)amino]-3-methylbenzoate.
What is the SMILES notation for methyl 4-[(3-methoxy-3-methylbutyl)amino]-3-methylbenzoate?
The canonical SMILES for methyl 4-[(3-methoxy-3-methylbutyl)amino]-3-methylbenzoate is COC(=O)c1ccc(NCCC(C)(C)OC)c(C)c1.
What is the InChIKey of methyl 4-[(3-methoxy-3-methylbutyl)amino]-3-methylbenzoate?
The InChIKey is DSJPVKYYAKXMPG-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H23NO3/c1-11-10-12(14(17)18-4)6-7-13(11)16-9-8-15(2,3)19-5/h6-7,10,16H,8-9H2,1-5H3.
What are the key properties of methyl 4-[(3-methoxy-3-methylbutyl)amino]-3-methylbenzoate?
methyl 4-[(3-methoxy-3-methylbutyl)amino]-3-methylbenzoate has a molecular weight of 265.35 g/mol, XLogP of 3.01, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[(3-methoxy-3-methylbutyl)amino]-3-methylbenzoate is sourced from PubChem (CID 102975647), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).