2-[4-bromo-2-[(2-methylpropylamino)methyl]phenoxy]-N-tert-butylacetamide

C17H27BrN2O2 — CID 17053907

IUPAC2-[4-bromo-2-[(2-methylpropylamino)methyl]phenoxy]-N-tert-butylacetamide
SMILESCC(C)CNCc1cc(Br)ccc1OCC(=O)NC(C)(C)C
InChIInChI=1S/C17H27BrN2O2/c1-12(2)9-19-10-13-8-14(18)6-7-15(13)22-11-16(21)20-17(3,4)5/h6-8,12,19H,9-11H2,1-5H3,(H,20,21)
InChIKeyPXJPVEOPDMNUTD-UHFFFAOYSA-N
MW371.32 g/mol
LogP3.49
Rot. Bonds7

About 2-[4-bromo-2-[(2-methylpropylamino)methyl]phenoxy]-N-tert-butylacetamide

2-[4-bromo-2-[(2-methylpropylamino)methyl]phenoxy]-N-tert-butylacetamide (PubChem CID 17053907) has the molecular formula C17H27BrN2O2 and a molecular weight of 371.32 g/mol. Its IUPAC name is 2-[4-bromo-2-[(2-methylpropylamino)methyl]phenoxy]-N-tert-butylacetamide.

Molecular Properties

Compound Name2-[4-bromo-2-[(2-methylpropylamino)methyl]phenoxy]-N-tert-butylacetamide
PubChem CID17053907
Molecular FormulaC17H27BrN2O2
Molecular Weight371.32 g/mol
Exact Mass370.13
IUPAC Name2-[4-bromo-2-[(2-methylpropylamino)methyl]phenoxy]-N-tert-butylacetamide
SMILESCC(C)CNCc1cc(Br)ccc1OCC(=O)NC(C)(C)C
InChIInChI=1S/C17H27BrN2O2/c1-12(2)9-19-10-13-8-14(18)6-7-15(13)22-11-16(21)20-17(3,4)5/h6-8,12,19H,9-11H2,1-5H3,(H,20,21)
InChIKeyPXJPVEOPDMNUTD-UHFFFAOYSA-N
XLogP3.49
TPSA50.36 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.32
LogP ≤ 53.49
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

2-[4-bromo-2-[(2-methoxyethylamino)methyl]phenoxy]-N-tert-butylacetamide
CID 17053957
2-[2-[(benzylamino)methyl]-4-bromophenoxy]-N-tert-butylacetamide
CID 17053851
2-[4-bromo-2-[[2-(2-hydroxyethylamino)ethylamino]methyl]phenoxy]-N-tert-butylacetamide
CID 17053945
2-[4-bromo-2-[(2-methoxyethylamino)methyl]phenoxy]-N-tert-butylacetamide;hydrochloride
CID 17053956
2-[4-bromo-2-[[2-(4-methoxyphenyl)ethylamino]methyl]phenoxy]-N-tert-butylacetamide
CID 17053929
N-[(5-bromo-2-ethoxyphenyl)methyl]-2-methylpropan-1-amine
CID 973105
2-[5-bromo-2-(1-hydroxyethyl)phenoxy]-N-tert-butylacetamide
CID 102948305
2-[4-bromo-2-[(cycloheptylamino)methyl]phenoxy]-N-tert-butylacetamide;hydrochloride
CID 17053952
N-tert-butyl-2-[2-ethoxy-4-[(2-methylpropylamino)methyl]phenoxy]acetamide
CID 4717022
2-[4-bromo-2-[(2-hydroxypropylamino)methyl]phenoxy]acetamide;hydrochloride
CID 17053771
3-[4-bromo-2-[(2-methylpropylamino)methyl]phenoxy]propane-1,2-diol
CID 82850872
2-(4-bromo-2-chlorophenoxy)-N-tert-butylacetamide
CID 885602

Frequently Asked Questions

What is the IUPAC name of 2-[4-bromo-2-[(2-methylpropylamino)methyl]phenoxy]-N-tert-butylacetamide?
The IUPAC name of 2-[4-bromo-2-[(2-methylpropylamino)methyl]phenoxy]-N-tert-butylacetamide (CID 17053907) is 2-[4-bromo-2-[(2-methylpropylamino)methyl]phenoxy]-N-tert-butylacetamide.
What is the SMILES notation for 2-[4-bromo-2-[(2-methylpropylamino)methyl]phenoxy]-N-tert-butylacetamide?
The canonical SMILES for 2-[4-bromo-2-[(2-methylpropylamino)methyl]phenoxy]-N-tert-butylacetamide is CC(C)CNCc1cc(Br)ccc1OCC(=O)NC(C)(C)C.
What is the InChIKey of 2-[4-bromo-2-[(2-methylpropylamino)methyl]phenoxy]-N-tert-butylacetamide?
The InChIKey is PXJPVEOPDMNUTD-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H27BrN2O2/c1-12(2)9-19-10-13-8-14(18)6-7-15(13)22-11-16(21)20-17(3,4)5/h6-8,12,19H,9-11H2,1-5H3,(H,20,21).
What are the key properties of 2-[4-bromo-2-[(2-methylpropylamino)methyl]phenoxy]-N-tert-butylacetamide?
2-[4-bromo-2-[(2-methylpropylamino)methyl]phenoxy]-N-tert-butylacetamide has a molecular weight of 371.32 g/mol, XLogP of 3.49, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-bromo-2-[(2-methylpropylamino)methyl]phenoxy]-N-tert-butylacetamide is sourced from PubChem (CID 17053907), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).