methyl 3-[2-(2-aminobutyl)-4-bromophenoxy]-2,2-dimethylpropanoate

C16H24BrNO3 — CID 79620900

IUPACmethyl 3-[2-(2-aminobutyl)-4-bromophenoxy]-2,2-dimethylpropanoate
SMILESCCC(N)Cc1cc(Br)ccc1OCC(C)(C)C(=O)OC
InChIInChI=1S/C16H24BrNO3/c1-5-13(18)9-11-8-12(17)6-7-14(11)21-10-16(2,3)15(19)20-4/h6-8,13H,5,9-10,18H2,1-4H3
InChIKeyNVHCUIIFQSWOAH-UHFFFAOYSA-N
MW358.28 g/mol
LogP3.31
Rot. Bonds7

About methyl 3-[2-(2-aminobutyl)-4-bromophenoxy]-2,2-dimethylpropanoate

methyl 3-[2-(2-aminobutyl)-4-bromophenoxy]-2,2-dimethylpropanoate (PubChem CID 79620900) has the molecular formula C16H24BrNO3 and a molecular weight of 358.28 g/mol. Its IUPAC name is methyl 3-[2-(2-aminobutyl)-4-bromophenoxy]-2,2-dimethylpropanoate.

Molecular Properties

Compound Namemethyl 3-[2-(2-aminobutyl)-4-bromophenoxy]-2,2-dimethylpropanoate
PubChem CID79620900
Molecular FormulaC16H24BrNO3
Molecular Weight358.28 g/mol
Exact Mass357.09
IUPAC Namemethyl 3-[2-(2-aminobutyl)-4-bromophenoxy]-2,2-dimethylpropanoate
SMILESCCC(N)Cc1cc(Br)ccc1OCC(C)(C)C(=O)OC
InChIInChI=1S/C16H24BrNO3/c1-5-13(18)9-11-8-12(17)6-7-14(11)21-10-16(2,3)15(19)20-4/h6-8,13H,5,9-10,18H2,1-4H3
InChIKeyNVHCUIIFQSWOAH-UHFFFAOYSA-N
XLogP3.31
TPSA61.55 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.28
LogP ≤ 53.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

methyl 3-[2-(2-aminobutyl)-4-methylphenoxy]-2,2-dimethylpropanoate
CID 79621644
methyl 3-[4-bromo-2-(hydroxymethyl)phenoxy]-2,2-dimethylpropanoate
CID 79624738
methyl 3-[2-(2-aminoethyl)-4-bromophenoxy]-2,2-dimethylpropanoate
CID 79620781
methyl 3-[2-(2-aminobutyl)-6-bromophenoxy]-2,2-dimethylpropanoate
CID 79621529
2-[2-(2-aminobutyl)-4-bromophenoxy]-N-(cyclopropylmethyl)acetamide
CID 60907106
methyl 3-(4-bromo-2-propan-2-ylphenoxy)-2,2-dimethylpropanoate
CID 113302849
1-(5-bromo-2-pentoxyphenyl)butan-2-amine
CID 55197493
2-[2-(2-aminobutyl)-4-bromophenoxy]butanamide
CID 62900256
methyl 3-[3-(2-aminobutyl)phenoxy]-2,2-dimethylpropanoate
CID 79620949
1-(5-bromo-2-hexoxyphenyl)butan-2-amine
CID 63421563
methyl 3-[2-(2-aminopropyl)phenoxy]-2,2-dimethylpropanoate
CID 79621575
methyl 3-[[6-(2-aminobutyl)-3-pyridinyl]oxy]-2,2-dimethylpropanoate
CID 79796345

Frequently Asked Questions

What is the IUPAC name of methyl 3-[2-(2-aminobutyl)-4-bromophenoxy]-2,2-dimethylpropanoate?
The IUPAC name of methyl 3-[2-(2-aminobutyl)-4-bromophenoxy]-2,2-dimethylpropanoate (CID 79620900) is methyl 3-[2-(2-aminobutyl)-4-bromophenoxy]-2,2-dimethylpropanoate.
What is the SMILES notation for methyl 3-[2-(2-aminobutyl)-4-bromophenoxy]-2,2-dimethylpropanoate?
The canonical SMILES for methyl 3-[2-(2-aminobutyl)-4-bromophenoxy]-2,2-dimethylpropanoate is CCC(N)Cc1cc(Br)ccc1OCC(C)(C)C(=O)OC.
What is the InChIKey of methyl 3-[2-(2-aminobutyl)-4-bromophenoxy]-2,2-dimethylpropanoate?
The InChIKey is NVHCUIIFQSWOAH-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H24BrNO3/c1-5-13(18)9-11-8-12(17)6-7-14(11)21-10-16(2,3)15(19)20-4/h6-8,13H,5,9-10,18H2,1-4H3.
What are the key properties of methyl 3-[2-(2-aminobutyl)-4-bromophenoxy]-2,2-dimethylpropanoate?
methyl 3-[2-(2-aminobutyl)-4-bromophenoxy]-2,2-dimethylpropanoate has a molecular weight of 358.28 g/mol, XLogP of 3.31, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[2-(2-aminobutyl)-4-bromophenoxy]-2,2-dimethylpropanoate is sourced from PubChem (CID 79620900), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).