methyl 5-chloro-2-[[2-(hydroxymethyl)-2-methylbutyl]amino]benzoate

C14H20ClNO3 — CID 81412886

IUPACmethyl 5-chloro-2-[[2-(hydroxymethyl)-2-methylbutyl]amino]benzoate
SMILESCCC(C)(CO)CNc1ccc(Cl)cc1C(=O)OC
InChIInChI=1S/C14H20ClNO3/c1-4-14(2,9-17)8-16-12-6-5-10(15)7-11(12)13(18)19-3/h5-7,16-17H,4,8-9H2,1-3H3
InChIKeyAISCIQHKXCSWJJ-UHFFFAOYSA-N
MW285.77 g/mol
LogP2.95
Rot. Bonds6

About methyl 5-chloro-2-[[2-(hydroxymethyl)-2-methylbutyl]amino]benzoate

methyl 5-chloro-2-[[2-(hydroxymethyl)-2-methylbutyl]amino]benzoate (PubChem CID 81412886) has the molecular formula C14H20ClNO3 and a molecular weight of 285.77 g/mol. Its IUPAC name is methyl 5-chloro-2-[[2-(hydroxymethyl)-2-methylbutyl]amino]benzoate.

Molecular Properties

Compound Namemethyl 5-chloro-2-[[2-(hydroxymethyl)-2-methylbutyl]amino]benzoate
PubChem CID81412886
Molecular FormulaC14H20ClNO3
Molecular Weight285.77 g/mol
Exact Mass285.11
IUPAC Namemethyl 5-chloro-2-[[2-(hydroxymethyl)-2-methylbutyl]amino]benzoate
SMILESCCC(C)(CO)CNc1ccc(Cl)cc1C(=O)OC
InChIInChI=1S/C14H20ClNO3/c1-4-14(2,9-17)8-16-12-6-5-10(15)7-11(12)13(18)19-3/h5-7,16-17H,4,8-9H2,1-3H3
InChIKeyAISCIQHKXCSWJJ-UHFFFAOYSA-N
XLogP2.95
TPSA58.56 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.77
LogP ≤ 52.95
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze methyl 5-chloro-2-[[2-(hydroxymethyl)-2-methylbutyl]amino]benzoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

methyl 5-chloro-2-(pentylamino)benzoate
CID 18803223
2-[(4-chloro-2-nitroanilino)methyl]-2-methylbutan-1-ol
CID 81412428
2-[(5-chloro-2-ethoxyanilino)methyl]-2-methylbutan-1-ol
CID 81419012
methyl 2-[(2-amino-2-ethylbutanoyl)amino]-5-chlorobenzoate
CID 79809249
methyl 5-chloro-2-(2,2-dimethoxyethylamino)benzoate
CID 63685157
methyl 5-chloro-2-[(1-methylpyrrol-3-yl)methylamino]benzoate
CID 66397669
methyl 5-chloro-2-[[2-(ethylamino)-2-methylpropanoyl]amino]benzoate
CID 62832150
methyl 2-[[2-(aminomethyl)-3-methylbutyl]amino]-5-chlorobenzoate
CID 107441442
methyl 5-chloro-2-[(2-ethoxyacetyl)amino]benzoate
CID 11425737
methyl 5-chloro-2-(2-phenylpropylamino)benzoate
CID 43678738
methyl 2-[[(2S)-2-amino-3-methylpentanoyl]amino]-5-chlorobenzoate
CID 61173703
4-chloro-2-methoxycarbonyl-1-(sulfinoamino)benzene
CID 71212919

Frequently Asked Questions

What is the IUPAC name of methyl 5-chloro-2-[[2-(hydroxymethyl)-2-methylbutyl]amino]benzoate?
The IUPAC name of methyl 5-chloro-2-[[2-(hydroxymethyl)-2-methylbutyl]amino]benzoate (CID 81412886) is methyl 5-chloro-2-[[2-(hydroxymethyl)-2-methylbutyl]amino]benzoate.
What is the SMILES notation for methyl 5-chloro-2-[[2-(hydroxymethyl)-2-methylbutyl]amino]benzoate?
The canonical SMILES for methyl 5-chloro-2-[[2-(hydroxymethyl)-2-methylbutyl]amino]benzoate is CCC(C)(CO)CNc1ccc(Cl)cc1C(=O)OC.
What is the InChIKey of methyl 5-chloro-2-[[2-(hydroxymethyl)-2-methylbutyl]amino]benzoate?
The InChIKey is AISCIQHKXCSWJJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20ClNO3/c1-4-14(2,9-17)8-16-12-6-5-10(15)7-11(12)13(18)19-3/h5-7,16-17H,4,8-9H2,1-3H3.
What are the key properties of methyl 5-chloro-2-[[2-(hydroxymethyl)-2-methylbutyl]amino]benzoate?
methyl 5-chloro-2-[[2-(hydroxymethyl)-2-methylbutyl]amino]benzoate has a molecular weight of 285.77 g/mol, XLogP of 2.95, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-chloro-2-[[2-(hydroxymethyl)-2-methylbutyl]amino]benzoate is sourced from PubChem (CID 81412886), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).