methyl 2-chloro-5-(3-methylpentan-2-ylamino)benzoate

C14H20ClNO2 — CID 43672639

IUPACmethyl 2-chloro-5-(3-methylpentan-2-ylamino)benzoate
SMILESCCC(C)C(C)Nc1ccc(Cl)c(C(=O)OC)c1
InChIInChI=1S/C14H20ClNO2/c1-5-9(2)10(3)16-11-6-7-13(15)12(8-11)14(17)18-4/h6-10,16H,5H2,1-4H3
InChIKeyWFGBDKGSLULXEX-UHFFFAOYSA-N
MW269.77 g/mol
LogP3.97
Rot. Bonds5

About methyl 2-chloro-5-(3-methylpentan-2-ylamino)benzoate

methyl 2-chloro-5-(3-methylpentan-2-ylamino)benzoate (PubChem CID 43672639) has the molecular formula C14H20ClNO2 and a molecular weight of 269.77 g/mol. Its IUPAC name is methyl 2-chloro-5-(3-methylpentan-2-ylamino)benzoate.

Molecular Properties

Compound Namemethyl 2-chloro-5-(3-methylpentan-2-ylamino)benzoate
PubChem CID43672639
Molecular FormulaC14H20ClNO2
Molecular Weight269.77 g/mol
Exact Mass269.12
IUPAC Namemethyl 2-chloro-5-(3-methylpentan-2-ylamino)benzoate
SMILESCCC(C)C(C)Nc1ccc(Cl)c(C(=O)OC)c1
InChIInChI=1S/C14H20ClNO2/c1-5-9(2)10(3)16-11-6-7-13(15)12(8-11)14(17)18-4/h6-10,16H,5H2,1-4H3
InChIKeyWFGBDKGSLULXEX-UHFFFAOYSA-N
XLogP3.97
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.77
LogP ≤ 53.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

2-chloro-4-(3-methylpentan-2-ylamino)benzoic acid
CID 62945460
methyl 4-chloro-3-(3-methylpentan-2-ylamino)benzoate
CID 43714697
2-methyl-5-[[(2S,3R)-3-methylpentan-2-yl]amino]benzamide
CID 99821199
2-methyl-5-[[(2R,3R)-3-methylpentan-2-yl]amino]benzamide
CID 99821197
methyl 2-chloro-5-[1-(4-iodophenyl)ethylamino]benzoate
CID 43778955
4-chloro-N-(3-methylpentan-2-yl)-3-nitroaniline
CID 43719386
methyl 2-chloro-5-[1-(5-methylfuran-2-yl)ethylamino]benzoate
CID 43672750
methyl 2-chloro-5-[1-(3-methylphenyl)ethylamino]benzoate
CID 43778963
methyl 2-chloro-5-[1-(1,3-thiazol-2-yl)ethylamino]benzoate
CID 64993310
2,6-dichloro-4-(3-methylpentan-2-ylamino)phenol
CID 107679023
methyl 2-chloro-5-[[(2R)-2-phenoxybutanoyl]amino]benzoate
CID 40747377
methyl 2-chloro-5-(3-chloropropanoylamino)benzoate
CID 43696506

Frequently Asked Questions

What is the IUPAC name of methyl 2-chloro-5-(3-methylpentan-2-ylamino)benzoate?
The IUPAC name of methyl 2-chloro-5-(3-methylpentan-2-ylamino)benzoate (CID 43672639) is methyl 2-chloro-5-(3-methylpentan-2-ylamino)benzoate.
What is the SMILES notation for methyl 2-chloro-5-(3-methylpentan-2-ylamino)benzoate?
The canonical SMILES for methyl 2-chloro-5-(3-methylpentan-2-ylamino)benzoate is CCC(C)C(C)Nc1ccc(Cl)c(C(=O)OC)c1.
What is the InChIKey of methyl 2-chloro-5-(3-methylpentan-2-ylamino)benzoate?
The InChIKey is WFGBDKGSLULXEX-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20ClNO2/c1-5-9(2)10(3)16-11-6-7-13(15)12(8-11)14(17)18-4/h6-10,16H,5H2,1-4H3.
What are the key properties of methyl 2-chloro-5-(3-methylpentan-2-ylamino)benzoate?
methyl 2-chloro-5-(3-methylpentan-2-ylamino)benzoate has a molecular weight of 269.77 g/mol, XLogP of 3.97, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-chloro-5-(3-methylpentan-2-ylamino)benzoate is sourced from PubChem (CID 43672639), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).