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

C14H20BrNO2 — CID 79619783

IUPACmethyl 3-[(3-bromophenyl)methyl-methylamino]-2,2-dimethylpropanoate
SMILESCOC(=O)C(C)(C)CN(C)Cc1cccc(Br)c1
InChIInChI=1S/C14H20BrNO2/c1-14(2,13(17)18-4)10-16(3)9-11-6-5-7-12(15)8-11/h5-8H,9-10H2,1-4H3
InChIKeyMIUWVKLHSWXQAU-UHFFFAOYSA-N
MW314.22 g/mol
LogP3.08
Rot. Bonds5

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

methyl 3-[(3-bromophenyl)methyl-methylamino]-2,2-dimethylpropanoate (PubChem CID 79619783) has the molecular formula C14H20BrNO2 and a molecular weight of 314.22 g/mol. Its IUPAC name is methyl 3-[(3-bromophenyl)methyl-methylamino]-2,2-dimethylpropanoate.

Molecular Properties

Compound Namemethyl 3-[(3-bromophenyl)methyl-methylamino]-2,2-dimethylpropanoate
PubChem CID79619783
Molecular FormulaC14H20BrNO2
Molecular Weight314.22 g/mol
Exact Mass313.07
IUPAC Namemethyl 3-[(3-bromophenyl)methyl-methylamino]-2,2-dimethylpropanoate
SMILESCOC(=O)C(C)(C)CN(C)Cc1cccc(Br)c1
InChIInChI=1S/C14H20BrNO2/c1-14(2,13(17)18-4)10-16(3)9-11-6-5-7-12(15)8-11/h5-8H,9-10H2,1-4H3
InChIKeyMIUWVKLHSWXQAU-UHFFFAOYSA-N
XLogP3.08
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.22
LogP ≤ 53.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

methyl 3-[(3-aminophenyl)methyl-methylamino]-2,2-dimethylpropanoate
CID 79624017
methyl 3-[(3-methoxyphenyl)methyl-methylamino]-2,2-dimethylpropanoate
CID 79620273
methyl 3-[(3-carbamothioylphenyl)methyl-methylamino]-2,2-dimethylpropanoate
CID 79624002
methyl 3-[(2-bromophenyl)methyl-methylamino]-2,2-dimethylpropanoate
CID 79619948
methyl 4-[(3-bromophenyl)methyl-methylamino]-4-oxobutanoate
CID 94721985
methyl 1-[[(3-bromophenyl)methyl-methylamino]methyl]cyclopropane-1-carboxylate
CID 115247625
4-amino-N-[(3-bromophenyl)methyl]-N,2,2-trimethylbutanamide
CID 114285595
2-[(3-bromophenyl)methyl-methylamino]-N-(2-methoxyethyl)acetamide
CID 51254044
1-N-[(3-bromophenyl)methyl]-1-N-methyl-2-phenylpropane-1,2-diamine
CID 62487226
1-N-[(3-bromophenyl)methyl]-2-cyclopropyl-1-N-methylpropane-1,2-diamine
CID 61416171
(3-bromophenyl)methyl-tert-butylcarbamic acid
CID 66590853
2-[(3-bromophenyl)methyl-methylamino]-N,N-diethylacetamide
CID 60694428

Frequently Asked Questions

What is the IUPAC name of methyl 3-[(3-bromophenyl)methyl-methylamino]-2,2-dimethylpropanoate?
The IUPAC name of methyl 3-[(3-bromophenyl)methyl-methylamino]-2,2-dimethylpropanoate (CID 79619783) is methyl 3-[(3-bromophenyl)methyl-methylamino]-2,2-dimethylpropanoate.
What is the SMILES notation for methyl 3-[(3-bromophenyl)methyl-methylamino]-2,2-dimethylpropanoate?
The canonical SMILES for methyl 3-[(3-bromophenyl)methyl-methylamino]-2,2-dimethylpropanoate is COC(=O)C(C)(C)CN(C)Cc1cccc(Br)c1.
What is the InChIKey of methyl 3-[(3-bromophenyl)methyl-methylamino]-2,2-dimethylpropanoate?
The InChIKey is MIUWVKLHSWXQAU-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20BrNO2/c1-14(2,13(17)18-4)10-16(3)9-11-6-5-7-12(15)8-11/h5-8H,9-10H2,1-4H3.
What are the key properties of methyl 3-[(3-bromophenyl)methyl-methylamino]-2,2-dimethylpropanoate?
methyl 3-[(3-bromophenyl)methyl-methylamino]-2,2-dimethylpropanoate has a molecular weight of 314.22 g/mol, XLogP of 3.08, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[(3-bromophenyl)methyl-methylamino]-2,2-dimethylpropanoate is sourced from PubChem (CID 79619783), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).