methyl 3-[(3-chlorophenyl)methylamino]-2,2-dimethylpropanoate

C13H18ClNO2 — CID 79623867

IUPACmethyl 3-[(3-chlorophenyl)methylamino]-2,2-dimethylpropanoate
SMILESCOC(=O)C(C)(C)CNCc1cccc(Cl)c1
InChIInChI=1S/C13H18ClNO2/c1-13(2,12(16)17-3)9-15-8-10-5-4-6-11(14)7-10/h4-7,15H,8-9H2,1-3H3
InChIKeyBCFUWJNRPZPDAN-UHFFFAOYSA-N
MW255.75 g/mol
LogP2.63
Rot. Bonds5

About methyl 3-[(3-chlorophenyl)methylamino]-2,2-dimethylpropanoate

methyl 3-[(3-chlorophenyl)methylamino]-2,2-dimethylpropanoate (PubChem CID 79623867) has the molecular formula C13H18ClNO2 and a molecular weight of 255.75 g/mol. Its IUPAC name is methyl 3-[(3-chlorophenyl)methylamino]-2,2-dimethylpropanoate.

Molecular Properties

Compound Namemethyl 3-[(3-chlorophenyl)methylamino]-2,2-dimethylpropanoate
PubChem CID79623867
Molecular FormulaC13H18ClNO2
Molecular Weight255.75 g/mol
Exact Mass255.10
IUPAC Namemethyl 3-[(3-chlorophenyl)methylamino]-2,2-dimethylpropanoate
SMILESCOC(=O)C(C)(C)CNCc1cccc(Cl)c1
InChIInChI=1S/C13H18ClNO2/c1-13(2,12(16)17-3)9-15-8-10-5-4-6-11(14)7-10/h4-7,15H,8-9H2,1-3H3
InChIKeyBCFUWJNRPZPDAN-UHFFFAOYSA-N
XLogP2.63
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 ≤ 52.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

N-[(3-chlorophenyl)methyl]-2-methoxy-2-methylpropan-1-amine
CID 115656052
N-[(3-chlorophenyl)methyl]-2-ethoxy-2-methylpropan-1-amine
CID 114941490
3-[[[3-(3-chlorophenyl)-2,2-dimethylpropyl]amino]methyl]benzoic acid
CID 122031915
3-[[(3-chlorophenyl)methylamino]methyl]pentan-3-ol
CID 62059723
methyl 3-[(3,5-difluorophenyl)methylamino]-2,2-dimethylpropanoate
CID 86784839
1-[(3-chlorophenyl)methylamino]-2-methyl-3-methylsulfanylpropan-2-ol
CID 111437026
N-tert-butyl-2-[(3-chlorophenyl)methylamino]acetamide
CID 55024120
N-[(3-chlorophenyl)methyl]-2-methyl-2-phenylpropan-1-amine
CID 63452100
3-[(3-chlorophenyl)methylcarbamoylamino]-2,2-dimethylpropanoic acid
CID 115428746
methyl 3-[(3-fluorophenyl)methylamino]-2-hydroxy-2-methylpropanoate
CID 113436474
1-(3-chlorophenyl)-N-[(3-methylphenyl)methyl]methanamine
CID 28664098
N-[(3-chlorophenyl)methyl]-2-methoxyacetamide
CID 60636717

Frequently Asked Questions

What is the IUPAC name of methyl 3-[(3-chlorophenyl)methylamino]-2,2-dimethylpropanoate?
The IUPAC name of methyl 3-[(3-chlorophenyl)methylamino]-2,2-dimethylpropanoate (CID 79623867) is methyl 3-[(3-chlorophenyl)methylamino]-2,2-dimethylpropanoate.
What is the SMILES notation for methyl 3-[(3-chlorophenyl)methylamino]-2,2-dimethylpropanoate?
The canonical SMILES for methyl 3-[(3-chlorophenyl)methylamino]-2,2-dimethylpropanoate is COC(=O)C(C)(C)CNCc1cccc(Cl)c1.
What is the InChIKey of methyl 3-[(3-chlorophenyl)methylamino]-2,2-dimethylpropanoate?
The InChIKey is BCFUWJNRPZPDAN-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18ClNO2/c1-13(2,12(16)17-3)9-15-8-10-5-4-6-11(14)7-10/h4-7,15H,8-9H2,1-3H3.
What are the key properties of methyl 3-[(3-chlorophenyl)methylamino]-2,2-dimethylpropanoate?
methyl 3-[(3-chlorophenyl)methylamino]-2,2-dimethylpropanoate has a molecular weight of 255.75 g/mol, XLogP of 2.63, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[(3-chlorophenyl)methylamino]-2,2-dimethylpropanoate is sourced from PubChem (CID 79623867), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).