methyl 4-chloro-3-(3-methylpentan-2-ylamino)benzoate

C14H20ClNO2 — CID 43714697

IUPACmethyl 4-chloro-3-(3-methylpentan-2-ylamino)benzoate
SMILESCCC(C)C(C)Nc1cc(C(=O)OC)ccc1Cl
InChIInChI=1S/C14H20ClNO2/c1-5-9(2)10(3)16-13-8-11(14(17)18-4)6-7-12(13)15/h6-10,16H,5H2,1-4H3
InChIKeyBLHBVZFEECHNGJ-UHFFFAOYSA-N
MW269.77 g/mol
LogP3.97
Rot. Bonds5

About methyl 4-chloro-3-(3-methylpentan-2-ylamino)benzoate

methyl 4-chloro-3-(3-methylpentan-2-ylamino)benzoate (PubChem CID 43714697) has the molecular formula C14H20ClNO2 and a molecular weight of 269.77 g/mol. Its IUPAC name is methyl 4-chloro-3-(3-methylpentan-2-ylamino)benzoate.

Molecular Properties

Compound Namemethyl 4-chloro-3-(3-methylpentan-2-ylamino)benzoate
PubChem CID43714697
Molecular FormulaC14H20ClNO2
Molecular Weight269.77 g/mol
Exact Mass269.12
IUPAC Namemethyl 4-chloro-3-(3-methylpentan-2-ylamino)benzoate
SMILESCCC(C)C(C)Nc1cc(C(=O)OC)ccc1Cl
InChIInChI=1S/C14H20ClNO2/c1-5-9(2)10(3)16-13-8-11(14(17)18-4)6-7-12(13)15/h6-10,16H,5H2,1-4H3
InChIKeyBLHBVZFEECHNGJ-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

methyl 4-chloro-3-(pentan-3-ylamino)benzoate
CID 43714787
methyl 4-amino-3-(3-methylpentan-2-ylamino)benzoate
CID 82785073
methyl 4-chloro-3-(nonan-2-ylamino)benzoate
CID 43714755
methyl 4-chloro-3-(1-cyclohexylethylamino)benzoate
CID 43784631
methyl 2-chloro-5-(3-methylpentan-2-ylamino)benzoate
CID 43672639
[4-chloro-3-(3-methylpentan-2-ylamino)phenyl]methanol
CID 115929963
methyl 4-chloro-3-[1-(5-chlorothiophen-2-yl)ethylamino]benzoate
CID 43714756
methyl 4-chloro-3-[(2-propan-2-yloxyacetyl)amino]benzoate
CID 112687194
methyl 4-chloro-3-[[2-(2-ethylbutanoylamino)acetyl]amino]benzoate
CID 113000001
methyl 4-chloro-3-(1-thiophen-3-ylethylamino)benzoate
CID 62090505
4-chloro-3-(3-methoxybutan-2-ylamino)benzamide
CID 113481639
methyl 4-chloro-3-[4-(propan-2-ylamino)butanoylamino]benzoate
CID 60849231

Frequently Asked Questions

What is the IUPAC name of methyl 4-chloro-3-(3-methylpentan-2-ylamino)benzoate?
The IUPAC name of methyl 4-chloro-3-(3-methylpentan-2-ylamino)benzoate (CID 43714697) is methyl 4-chloro-3-(3-methylpentan-2-ylamino)benzoate.
What is the SMILES notation for methyl 4-chloro-3-(3-methylpentan-2-ylamino)benzoate?
The canonical SMILES for methyl 4-chloro-3-(3-methylpentan-2-ylamino)benzoate is CCC(C)C(C)Nc1cc(C(=O)OC)ccc1Cl.
What is the InChIKey of methyl 4-chloro-3-(3-methylpentan-2-ylamino)benzoate?
The InChIKey is BLHBVZFEECHNGJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20ClNO2/c1-5-9(2)10(3)16-13-8-11(14(17)18-4)6-7-12(13)15/h6-10,16H,5H2,1-4H3.
What are the key properties of methyl 4-chloro-3-(3-methylpentan-2-ylamino)benzoate?
methyl 4-chloro-3-(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 4-chloro-3-(3-methylpentan-2-ylamino)benzoate is sourced from PubChem (CID 43714697), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).