(3-bromophenyl)methyl 3-amino-3-methylbutanoate

C12H16BrNO2 — CID 82824054

IUPAC(3-bromophenyl)methyl 3-amino-3-methylbutanoate
SMILESCC(C)(N)CC(=O)OCc1cccc(Br)c1
InChIInChI=1S/C12H16BrNO2/c1-12(2,14)7-11(15)16-8-9-4-3-5-10(13)6-9/h3-6H,7-8,14H2,1-2H3
InChIKeyQDCRRHYFWCLFPM-UHFFFAOYSA-N
MW286.17 g/mol
LogP2.62
Rot. Bonds4

About (3-bromophenyl)methyl 3-amino-3-methylbutanoate

(3-bromophenyl)methyl 3-amino-3-methylbutanoate (PubChem CID 82824054) has the molecular formula C12H16BrNO2 and a molecular weight of 286.17 g/mol. Its IUPAC name is (3-bromophenyl)methyl 3-amino-3-methylbutanoate.

Molecular Properties

Compound Name(3-bromophenyl)methyl 3-amino-3-methylbutanoate
PubChem CID82824054
Molecular FormulaC12H16BrNO2
Molecular Weight286.17 g/mol
Exact Mass285.04
IUPAC Name(3-bromophenyl)methyl 3-amino-3-methylbutanoate
SMILESCC(C)(N)CC(=O)OCc1cccc(Br)c1
InChIInChI=1S/C12H16BrNO2/c1-12(2,14)7-11(15)16-8-9-4-3-5-10(13)6-9/h3-6H,7-8,14H2,1-2H3
InChIKeyQDCRRHYFWCLFPM-UHFFFAOYSA-N
XLogP2.62
TPSA52.32 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.17
LogP ≤ 52.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

(3-bromophenyl)methyl 3-oxobutanoate
CID 138594120
bis[(3-bromophenyl)methyl] pentanedioate
CID 91708477
(3-bromophenyl)methyl (2R)-2-amino-3,3-dimethylbutanoate
CID 113353141
3-amino-N-[(3-bromophenyl)methyl]-3-methylbutanamide
CID 64678020
1-[(3-bromophenyl)methoxy]-3,3-dimethylbutan-2-one
CID 82827323
N-(2-amino-2-methylpropyl)-2-(3-bromophenyl)acetamide
CID 81483325
(3-bromophenyl)methyl (2R)-2-aminobutanoate
CID 82823732
5-O-[(3-bromophenyl)methyl] 1-O-pentyl pentanedioate
CID 91708476
(3-bromophenyl)methyl prop-2-ynoate
CID 175311975
1-[(3-bromophenyl)methoxy]-2,2,4,4-tetramethylpentan-3-one
CID 101476488
(3-bromophenyl)methyl 2-(azetidin-3-yl)acetate
CID 82824071
benzyl 4-(3-bromophenyl)-3-oxobutanoate
CID 11566421

Frequently Asked Questions

What is the IUPAC name of (3-bromophenyl)methyl 3-amino-3-methylbutanoate?
The IUPAC name of (3-bromophenyl)methyl 3-amino-3-methylbutanoate (CID 82824054) is (3-bromophenyl)methyl 3-amino-3-methylbutanoate.
What is the SMILES notation for (3-bromophenyl)methyl 3-amino-3-methylbutanoate?
The canonical SMILES for (3-bromophenyl)methyl 3-amino-3-methylbutanoate is CC(C)(N)CC(=O)OCc1cccc(Br)c1.
What is the InChIKey of (3-bromophenyl)methyl 3-amino-3-methylbutanoate?
The InChIKey is QDCRRHYFWCLFPM-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16BrNO2/c1-12(2,14)7-11(15)16-8-9-4-3-5-10(13)6-9/h3-6H,7-8,14H2,1-2H3.
What are the key properties of (3-bromophenyl)methyl 3-amino-3-methylbutanoate?
(3-bromophenyl)methyl 3-amino-3-methylbutanoate has a molecular weight of 286.17 g/mol, XLogP of 2.62, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3-bromophenyl)methyl 3-amino-3-methylbutanoate is sourced from PubChem (CID 82824054), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).