2-[3-bromo-2-[(tert-butylamino)methyl]-6-methoxyphenoxy]-N-tert-butylacetamide

C18H29BrN2O3 — CID 66536168

IUPAC2-[3-bromo-2-[(tert-butylamino)methyl]-6-methoxyphenoxy]-N-tert-butylacetamide
SMILESCOc1ccc(Br)c(CNC(C)(C)C)c1OCC(=O)NC(C)(C)C
InChIInChI=1S/C18H29BrN2O3/c1-17(2,3)20-10-12-13(19)8-9-14(23-7)16(12)24-11-15(22)21-18(4,5)6/h8-9,20H,10-11H2,1-7H3,(H,21,22)
InChIKeyQPQUEWXHKADKQE-UHFFFAOYSA-N
MW401.35 g/mol
LogP3.64
Rot. Bonds6

About 2-[3-bromo-2-[(tert-butylamino)methyl]-6-methoxyphenoxy]-N-tert-butylacetamide

2-[3-bromo-2-[(tert-butylamino)methyl]-6-methoxyphenoxy]-N-tert-butylacetamide (PubChem CID 66536168) has the molecular formula C18H29BrN2O3 and a molecular weight of 401.35 g/mol. Its IUPAC name is 2-[3-bromo-2-[(tert-butylamino)methyl]-6-methoxyphenoxy]-N-tert-butylacetamide.

Molecular Properties

Compound Name2-[3-bromo-2-[(tert-butylamino)methyl]-6-methoxyphenoxy]-N-tert-butylacetamide
PubChem CID66536168
Molecular FormulaC18H29BrN2O3
Molecular Weight401.35 g/mol
Exact Mass400.14
IUPAC Name2-[3-bromo-2-[(tert-butylamino)methyl]-6-methoxyphenoxy]-N-tert-butylacetamide
SMILESCOc1ccc(Br)c(CNC(C)(C)C)c1OCC(=O)NC(C)(C)C
InChIInChI=1S/C18H29BrN2O3/c1-17(2,3)20-10-12-13(19)8-9-14(23-7)16(12)24-11-15(22)21-18(4,5)6/h8-9,20H,10-11H2,1-7H3,(H,21,22)
InChIKeyQPQUEWXHKADKQE-UHFFFAOYSA-N
XLogP3.64
TPSA59.59 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.35
LogP ≤ 53.64
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

2-[3-bromo-2-[(cyclooctylamino)methyl]-6-methoxyphenoxy]-N-tert-butylacetamide
CID 66536159
N-[4-[[6-bromo-2-[2-(tert-butylamino)-2-oxoethoxy]-3-methoxyphenyl]methylamino]phenyl]-2-methylpropanamide
CID 66543880
N-[3-[[6-bromo-2-[2-(tert-butylamino)-2-oxoethoxy]-3-methoxyphenyl]methylamino]phenyl]-3-methylbutanamide
CID 66544139
N-[(6-bromo-3-methoxy-2-propoxyphenyl)methyl]-2-methylpropan-2-amine
CID 66537350
2-[3-bromo-6-methoxy-2-[[3-(2-oxopyrrolidin-1-yl)propylamino]methyl]phenoxy]-N-tert-butylacetamide
CID 66536262
N-tert-butyl-2-(2-methoxyphenoxy)acetamide
CID 922262
2-[(6-bromo-2,3-dimethoxyphenyl)methylamino]-2-methylpropan-1-ol
CID 66536812
N-tert-butyl-2-[2-[[(1-hydroxy-2-methylpropan-2-yl)amino]methyl]-6-methoxyphenoxy]acetamide
CID 17053395
2-[4-[(benzylamino)methyl]-2-bromo-6-methoxyphenoxy]-N-tert-butylacetamide
CID 1017338
N-tert-butyl-2-[2-[[(1-hydroxy-2-methylpropan-2-yl)amino]methyl]-6-methoxyphenoxy]acetamide;hydrochloride
CID 17053394
2-[3-bromo-2-(hydroxymethyl)-6-methoxyphenoxy]acetic acid
CID 97179050
N-tert-butyl-2-[2-methoxy-6-[(prop-2-enylamino)methyl]phenoxy]acetamide
CID 6471852

Frequently Asked Questions

What is the IUPAC name of 2-[3-bromo-2-[(tert-butylamino)methyl]-6-methoxyphenoxy]-N-tert-butylacetamide?
The IUPAC name of 2-[3-bromo-2-[(tert-butylamino)methyl]-6-methoxyphenoxy]-N-tert-butylacetamide (CID 66536168) is 2-[3-bromo-2-[(tert-butylamino)methyl]-6-methoxyphenoxy]-N-tert-butylacetamide.
What is the SMILES notation for 2-[3-bromo-2-[(tert-butylamino)methyl]-6-methoxyphenoxy]-N-tert-butylacetamide?
The canonical SMILES for 2-[3-bromo-2-[(tert-butylamino)methyl]-6-methoxyphenoxy]-N-tert-butylacetamide is COc1ccc(Br)c(CNC(C)(C)C)c1OCC(=O)NC(C)(C)C.
What is the InChIKey of 2-[3-bromo-2-[(tert-butylamino)methyl]-6-methoxyphenoxy]-N-tert-butylacetamide?
The InChIKey is QPQUEWXHKADKQE-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H29BrN2O3/c1-17(2,3)20-10-12-13(19)8-9-14(23-7)16(12)24-11-15(22)21-18(4,5)6/h8-9,20H,10-11H2,1-7H3,(H,21,22).
What are the key properties of 2-[3-bromo-2-[(tert-butylamino)methyl]-6-methoxyphenoxy]-N-tert-butylacetamide?
2-[3-bromo-2-[(tert-butylamino)methyl]-6-methoxyphenoxy]-N-tert-butylacetamide has a molecular weight of 401.35 g/mol, XLogP of 3.64, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-bromo-2-[(tert-butylamino)methyl]-6-methoxyphenoxy]-N-tert-butylacetamide is sourced from PubChem (CID 66536168), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).