methyl 4-chloro-3-(pentan-3-ylamino)benzoate

C13H18ClNO2 — CID 43714787

IUPACmethyl 4-chloro-3-(pentan-3-ylamino)benzoate
SMILESCCC(CC)Nc1cc(C(=O)OC)ccc1Cl
InChIInChI=1S/C13H18ClNO2/c1-4-10(5-2)15-12-8-9(13(16)17-3)6-7-11(12)14/h6-8,10,15H,4-5H2,1-3H3
InChIKeyQIDGOMROPVNDFJ-UHFFFAOYSA-N
MW255.75 g/mol
LogP3.73
Rot. Bonds5

About methyl 4-chloro-3-(pentan-3-ylamino)benzoate

methyl 4-chloro-3-(pentan-3-ylamino)benzoate (PubChem CID 43714787) has the molecular formula C13H18ClNO2 and a molecular weight of 255.75 g/mol. Its IUPAC name is methyl 4-chloro-3-(pentan-3-ylamino)benzoate.

Molecular Properties

Compound Namemethyl 4-chloro-3-(pentan-3-ylamino)benzoate
PubChem CID43714787
Molecular FormulaC13H18ClNO2
Molecular Weight255.75 g/mol
Exact Mass255.10
IUPAC Namemethyl 4-chloro-3-(pentan-3-ylamino)benzoate
SMILESCCC(CC)Nc1cc(C(=O)OC)ccc1Cl
InChIInChI=1S/C13H18ClNO2/c1-4-10(5-2)15-12-8-9(13(16)17-3)6-7-11(12)14/h6-8,10,15H,4-5H2,1-3H3
InChIKeyQIDGOMROPVNDFJ-UHFFFAOYSA-N
XLogP3.73
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500255.75
LogP ≤ 53.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze methyl 4-chloro-3-(pentan-3-ylamino)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 4-chloro-3-(3-methylpentan-2-ylamino)benzoate
CID 43714697
4-chloro-N,N-dimethyl-3-(pentan-3-ylamino)benzamide
CID 43738776
methyl 4-chloro-3-(nonan-2-ylamino)benzoate
CID 43714755
methyl 4-amino-3-(1-methoxybutan-2-ylamino)benzoate
CID 82795645
methyl 4-chloro-3-[[2-(2-ethylbutanoylamino)acetyl]amino]benzoate
CID 113000001
methyl 4-chloro-3-(1-cyclohexylethylamino)benzoate
CID 43784631
methyl 4-chloro-3-[1-(5-chlorothiophen-2-yl)ethylamino]benzoate
CID 43714756
3-chloro-4-(pentan-3-ylamino)benzoic acid
CID 63087281
methyl 4-chloro-3-[(2-propan-2-yloxyacetyl)amino]benzoate
CID 112687194
methyl 2-[2-chloro-5-(methylcarbamoyl)anilino]butanoate
CID 115352751
methyl 4-chloro-3-(1-thiophen-3-ylethylamino)benzoate
CID 62090505
methyl 3-(1-aminobutan-2-ylsulfamoyl)-4-chlorobenzoate
CID 65193902

Frequently Asked Questions

What is the IUPAC name of methyl 4-chloro-3-(pentan-3-ylamino)benzoate?
The IUPAC name of methyl 4-chloro-3-(pentan-3-ylamino)benzoate (CID 43714787) is methyl 4-chloro-3-(pentan-3-ylamino)benzoate.
What is the SMILES notation for methyl 4-chloro-3-(pentan-3-ylamino)benzoate?
The canonical SMILES for methyl 4-chloro-3-(pentan-3-ylamino)benzoate is CCC(CC)Nc1cc(C(=O)OC)ccc1Cl.
What is the InChIKey of methyl 4-chloro-3-(pentan-3-ylamino)benzoate?
The InChIKey is QIDGOMROPVNDFJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18ClNO2/c1-4-10(5-2)15-12-8-9(13(16)17-3)6-7-11(12)14/h6-8,10,15H,4-5H2,1-3H3.
What are the key properties of methyl 4-chloro-3-(pentan-3-ylamino)benzoate?
methyl 4-chloro-3-(pentan-3-ylamino)benzoate has a molecular weight of 255.75 g/mol, XLogP of 3.73, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-chloro-3-(pentan-3-ylamino)benzoate is sourced from PubChem (CID 43714787), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).