methyl 3-amino-4-[3,3-dimethylbutan-2-yl(methyl)amino]benzoate

C15H24N2O2 — CID 55009573

IUPACmethyl 3-amino-4-[3,3-dimethylbutan-2-yl(methyl)amino]benzoate
SMILESCOC(=O)c1ccc(N(C)C(C)C(C)(C)C)c(N)c1
InChIInChI=1S/C15H24N2O2/c1-10(15(2,3)4)17(5)13-8-7-11(9-12(13)16)14(18)19-6/h7-10H,16H2,1-6H3
InChIKeyQUMNIKPNSGNIDS-UHFFFAOYSA-N
MW264.37 g/mol
LogP2.93
Rot. Bonds3

About methyl 3-amino-4-[3,3-dimethylbutan-2-yl(methyl)amino]benzoate

methyl 3-amino-4-[3,3-dimethylbutan-2-yl(methyl)amino]benzoate (PubChem CID 55009573) has the molecular formula C15H24N2O2 and a molecular weight of 264.37 g/mol. Its IUPAC name is methyl 3-amino-4-[3,3-dimethylbutan-2-yl(methyl)amino]benzoate.

Molecular Properties

Compound Namemethyl 3-amino-4-[3,3-dimethylbutan-2-yl(methyl)amino]benzoate
PubChem CID55009573
Molecular FormulaC15H24N2O2
Molecular Weight264.37 g/mol
Exact Mass264.18
IUPAC Namemethyl 3-amino-4-[3,3-dimethylbutan-2-yl(methyl)amino]benzoate
SMILESCOC(=O)c1ccc(N(C)C(C)C(C)(C)C)c(N)c1
InChIInChI=1S/C15H24N2O2/c1-10(15(2,3)4)17(5)13-8-7-11(9-12(13)16)14(18)19-6/h7-10H,16H2,1-6H3
InChIKeyQUMNIKPNSGNIDS-UHFFFAOYSA-N
XLogP2.93
TPSA55.56 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500264.37
LogP ≤ 52.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

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Related Compounds

3-amino-4-[3,3-dimethylbutan-2-yl(methyl)amino]-N-ethylbenzamide
CID 83000269
ethyl 4-amino-3-[3,3-dimethylbutan-2-yl(methyl)amino]benzoate
CID 82785674
4-amino-3-[3,3-dimethylbutan-2-yl(methyl)amino]benzamide
CID 63356484
ethyl 3-amino-4-[methyl(3-methylbutan-2-yl)amino]benzoate
CID 61306432
methyl 3-amino-4-[1-(dimethylamino)propan-2-yl-ethylamino]benzoate
CID 103190569
methyl 3-amino-4-[(2-amino-2-oxoethyl)-ethylamino]benzoate
CID 103103939
4-[3,3-dimethylbutan-2-yl(methyl)amino]-3-methylbenzoic acid
CID 62120440
methyl 4-amino-3-(dimethylamino)benzoate;hydrochloride
CID 75525893
methyl 3-amino-4-[ethyl(2-ethylbutyl)amino]benzoate
CID 61437988
methyl 3-amino-4-[2-cyanopropyl(ethyl)amino]benzoate
CID 54988340
2-methylpropyl 3-amino-4-(dimethylamino)benzoate
CID 61310435
methyl 3-amino-4-[methyl(2-phenylethyl)amino]benzoate
CID 65488129

Frequently Asked Questions

What is the IUPAC name of methyl 3-amino-4-[3,3-dimethylbutan-2-yl(methyl)amino]benzoate?
The IUPAC name of methyl 3-amino-4-[3,3-dimethylbutan-2-yl(methyl)amino]benzoate (CID 55009573) is methyl 3-amino-4-[3,3-dimethylbutan-2-yl(methyl)amino]benzoate.
What is the SMILES notation for methyl 3-amino-4-[3,3-dimethylbutan-2-yl(methyl)amino]benzoate?
The canonical SMILES for methyl 3-amino-4-[3,3-dimethylbutan-2-yl(methyl)amino]benzoate is COC(=O)c1ccc(N(C)C(C)C(C)(C)C)c(N)c1.
What is the InChIKey of methyl 3-amino-4-[3,3-dimethylbutan-2-yl(methyl)amino]benzoate?
The InChIKey is QUMNIKPNSGNIDS-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H24N2O2/c1-10(15(2,3)4)17(5)13-8-7-11(9-12(13)16)14(18)19-6/h7-10H,16H2,1-6H3.
What are the key properties of methyl 3-amino-4-[3,3-dimethylbutan-2-yl(methyl)amino]benzoate?
methyl 3-amino-4-[3,3-dimethylbutan-2-yl(methyl)amino]benzoate has a molecular weight of 264.37 g/mol, XLogP of 2.93, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-amino-4-[3,3-dimethylbutan-2-yl(methyl)amino]benzoate is sourced from PubChem (CID 55009573), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).