methyl 4-amino-3-(4-chloro-2-methylphenyl)-4-methylpentanoate

C14H20ClNO2 — CID 114075919

IUPACmethyl 4-amino-3-(4-chloro-2-methylphenyl)-4-methylpentanoate
SMILESCOC(=O)CC(c1ccc(Cl)cc1C)C(C)(C)N
InChIInChI=1S/C14H20ClNO2/c1-9-7-10(15)5-6-11(9)12(14(2,3)16)8-13(17)18-4/h5-7,12H,8,16H2,1-4H3
InChIKeyNNWORLVFGNHWRM-UHFFFAOYSA-N
MW269.77 g/mol
LogP3.03
Rot. Bonds4

About methyl 4-amino-3-(4-chloro-2-methylphenyl)-4-methylpentanoate

methyl 4-amino-3-(4-chloro-2-methylphenyl)-4-methylpentanoate (PubChem CID 114075919) has the molecular formula C14H20ClNO2 and a molecular weight of 269.77 g/mol. Its IUPAC name is methyl 4-amino-3-(4-chloro-2-methylphenyl)-4-methylpentanoate.

Molecular Properties

Compound Namemethyl 4-amino-3-(4-chloro-2-methylphenyl)-4-methylpentanoate
PubChem CID114075919
Molecular FormulaC14H20ClNO2
Molecular Weight269.77 g/mol
Exact Mass269.12
IUPAC Namemethyl 4-amino-3-(4-chloro-2-methylphenyl)-4-methylpentanoate
SMILESCOC(=O)CC(c1ccc(Cl)cc1C)C(C)(C)N
InChIInChI=1S/C14H20ClNO2/c1-9-7-10(15)5-6-11(9)12(14(2,3)16)8-13(17)18-4/h5-7,12H,8,16H2,1-4H3
InChIKeyNNWORLVFGNHWRM-UHFFFAOYSA-N
XLogP3.03
TPSA52.32 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.77
LogP ≤ 53.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of methyl 4-amino-3-(4-chloro-2-methylphenyl)-4-methylpentanoate?
The IUPAC name of methyl 4-amino-3-(4-chloro-2-methylphenyl)-4-methylpentanoate (CID 114075919) is methyl 4-amino-3-(4-chloro-2-methylphenyl)-4-methylpentanoate.
What is the SMILES notation for methyl 4-amino-3-(4-chloro-2-methylphenyl)-4-methylpentanoate?
The canonical SMILES for methyl 4-amino-3-(4-chloro-2-methylphenyl)-4-methylpentanoate is COC(=O)CC(c1ccc(Cl)cc1C)C(C)(C)N.
What is the InChIKey of methyl 4-amino-3-(4-chloro-2-methylphenyl)-4-methylpentanoate?
The InChIKey is NNWORLVFGNHWRM-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20ClNO2/c1-9-7-10(15)5-6-11(9)12(14(2,3)16)8-13(17)18-4/h5-7,12H,8,16H2,1-4H3.
What are the key properties of methyl 4-amino-3-(4-chloro-2-methylphenyl)-4-methylpentanoate?
methyl 4-amino-3-(4-chloro-2-methylphenyl)-4-methylpentanoate has a molecular weight of 269.77 g/mol, XLogP of 3.03, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-amino-3-(4-chloro-2-methylphenyl)-4-methylpentanoate is sourced from PubChem (CID 114075919), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).