methyl 3-(2,6-dimethylheptan-4-ylamino)benzoate

C17H27NO2 — CID 43321744

IUPACmethyl 3-(2,6-dimethylheptan-4-ylamino)benzoate
SMILESCOC(=O)c1cccc(NC(CC(C)C)CC(C)C)c1
InChIInChI=1S/C17H27NO2/c1-12(2)9-16(10-13(3)4)18-15-8-6-7-14(11-15)17(19)20-5/h6-8,11-13,16,18H,9-10H2,1-5H3
InChIKeyKVSGLYAJMNCHOB-UHFFFAOYSA-N
MW277.41 g/mol
LogP4.35
Rot. Bonds7

About methyl 3-(2,6-dimethylheptan-4-ylamino)benzoate

methyl 3-(2,6-dimethylheptan-4-ylamino)benzoate (PubChem CID 43321744) has the molecular formula C17H27NO2 and a molecular weight of 277.41 g/mol. Its IUPAC name is methyl 3-(2,6-dimethylheptan-4-ylamino)benzoate.

Molecular Properties

Compound Namemethyl 3-(2,6-dimethylheptan-4-ylamino)benzoate
PubChem CID43321744
Molecular FormulaC17H27NO2
Molecular Weight277.41 g/mol
Exact Mass277.20
IUPAC Namemethyl 3-(2,6-dimethylheptan-4-ylamino)benzoate
SMILESCOC(=O)c1cccc(NC(CC(C)C)CC(C)C)c1
InChIInChI=1S/C17H27NO2/c1-12(2)9-16(10-13(3)4)18-15-8-6-7-14(11-15)17(19)20-5/h6-8,11-13,16,18H,9-10H2,1-5H3
InChIKeyKVSGLYAJMNCHOB-UHFFFAOYSA-N
XLogP4.35
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.41
LogP ≤ 54.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

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methyl 3-[(1R)-1-amino-3-methylbutyl]benzoate
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methyl 3-[[2-oxo-2-(propan-2-ylamino)ethyl]amino]benzoate
CID 108992868
methyl 3-[(2-methyl-1-thiophen-2-ylpropyl)amino]benzoate
CID 43774406
methyl 3-(1-pyridin-2-ylethylamino)benzoate
CID 43139302
methyl 3-[(4-amino-3-methylbutyl)amino]benzoate
CID 114987360
1-O-methyl 3-O-(2-methylpropyl) benzene-1,3-dicarboxylate
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Frequently Asked Questions

What is the IUPAC name of methyl 3-(2,6-dimethylheptan-4-ylamino)benzoate?
The IUPAC name of methyl 3-(2,6-dimethylheptan-4-ylamino)benzoate (CID 43321744) is methyl 3-(2,6-dimethylheptan-4-ylamino)benzoate.
What is the SMILES notation for methyl 3-(2,6-dimethylheptan-4-ylamino)benzoate?
The canonical SMILES for methyl 3-(2,6-dimethylheptan-4-ylamino)benzoate is COC(=O)c1cccc(NC(CC(C)C)CC(C)C)c1.
What is the InChIKey of methyl 3-(2,6-dimethylheptan-4-ylamino)benzoate?
The InChIKey is KVSGLYAJMNCHOB-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H27NO2/c1-12(2)9-16(10-13(3)4)18-15-8-6-7-14(11-15)17(19)20-5/h6-8,11-13,16,18H,9-10H2,1-5H3.
What are the key properties of methyl 3-(2,6-dimethylheptan-4-ylamino)benzoate?
methyl 3-(2,6-dimethylheptan-4-ylamino)benzoate has a molecular weight of 277.41 g/mol, XLogP of 4.35, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-(2,6-dimethylheptan-4-ylamino)benzoate is sourced from PubChem (CID 43321744), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).