[[2-(2-bromophenyl)-2-methylpropyl]amino] acetate

C12H16BrNO2 — CID 174811671

IUPAC[[2-(2-bromophenyl)-2-methylpropyl]amino] acetate
SMILESCC(=O)ONCC(C)(C)c1ccccc1Br
InChIInChI=1S/C12H16BrNO2/c1-9(15)16-14-8-12(2,3)10-6-4-5-7-11(10)13/h4-7,14H,8H2,1-3H3
InChIKeyBVMYYWLPNGBKDK-UHFFFAOYSA-N
MW286.17 g/mol
LogP2.79
Rot. Bonds4

About [[2-(2-bromophenyl)-2-methylpropyl]amino] acetate

[[2-(2-bromophenyl)-2-methylpropyl]amino] acetate (PubChem CID 174811671) has the molecular formula C12H16BrNO2 and a molecular weight of 286.17 g/mol. Its IUPAC name is [[2-(2-bromophenyl)-2-methylpropyl]amino] acetate.

Molecular Properties

Compound Name[[2-(2-bromophenyl)-2-methylpropyl]amino] acetate
PubChem CID174811671
Molecular FormulaC12H16BrNO2
Molecular Weight286.17 g/mol
Exact Mass285.04
IUPAC Name[[2-(2-bromophenyl)-2-methylpropyl]amino] acetate
SMILESCC(=O)ONCC(C)(C)c1ccccc1Br
InChIInChI=1S/C12H16BrNO2/c1-9(15)16-14-8-12(2,3)10-6-4-5-7-11(10)13/h4-7,14H,8H2,1-3H3
InChIKeyBVMYYWLPNGBKDK-UHFFFAOYSA-N
XLogP2.79
TPSA38.33 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 ≤ 52.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

1-[2-(2-bromophenyl)-2-methylpropyl]-3-methylurea
CID 115169643
methyl 3-[[2-(2-bromophenyl)-2-methylpropyl]amino]-3-oxopropanoate
CID 115174564
2-amino-N-[2-(2-bromophenyl)-2-methylpropyl]-2-methylpropanamide
CID 115152840
S-[2-(2-bromophenyl)-2-methylpropyl] ethanethioate
CID 121013646
4-(2-bromophenyl)-1,1,1-trifluoro-4-methylpentan-2-one
CID 58026165
N-[2-(2-bromophenyl)-2-methylpropyl]-2-(ethylamino)acetamide
CID 115158174
3-[[2-(2-bromophenyl)-2-methylpropyl]amino]-2-methyl-3-oxopropanoic acid
CID 115164425
2-(2-bromophenyl)-N-(chloromethyl)-2-methylpropan-1-amine
CID 115263726
3-amino-N-[2-(2-bromophenyl)-2-methylpropyl]cyclobutane-1-carboxamide
CID 115161777
3-[[2-(2-bromophenyl)-2-methylpropyl]carbamoyl-methylamino]propanoic acid
CID 122007312
1-N-[2-(2-bromophenyl)-2-methylpropyl]-2-N,2-dimethylpropane-1,2-diamine
CID 115222592
2-(2-bromophenyl)-2-methyl-N-(piperidin-4-ylmethyl)propan-1-amine
CID 115210084

Frequently Asked Questions

What is the IUPAC name of [[2-(2-bromophenyl)-2-methylpropyl]amino] acetate?
The IUPAC name of [[2-(2-bromophenyl)-2-methylpropyl]amino] acetate (CID 174811671) is [[2-(2-bromophenyl)-2-methylpropyl]amino] acetate.
What is the SMILES notation for [[2-(2-bromophenyl)-2-methylpropyl]amino] acetate?
The canonical SMILES for [[2-(2-bromophenyl)-2-methylpropyl]amino] acetate is CC(=O)ONCC(C)(C)c1ccccc1Br.
What is the InChIKey of [[2-(2-bromophenyl)-2-methylpropyl]amino] acetate?
The InChIKey is BVMYYWLPNGBKDK-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16BrNO2/c1-9(15)16-14-8-12(2,3)10-6-4-5-7-11(10)13/h4-7,14H,8H2,1-3H3.
What are the key properties of [[2-(2-bromophenyl)-2-methylpropyl]amino] acetate?
[[2-(2-bromophenyl)-2-methylpropyl]amino] acetate has a molecular weight of 286.17 g/mol, XLogP of 2.79, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [[2-(2-bromophenyl)-2-methylpropyl]amino] acetate is sourced from PubChem (CID 174811671), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).