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

C16H25BrN2O2 — CID 63063547

IUPAC2-[2-bromo-4-[(2-methylpropylamino)methyl]phenoxy]-N-propylacetamide
SMILESCCCNC(=O)COc1ccc(CNCC(C)C)cc1Br
InChIInChI=1S/C16H25BrN2O2/c1-4-7-19-16(20)11-21-15-6-5-13(8-14(15)17)10-18-9-12(2)3/h5-6,8,12,18H,4,7,9-11H2,1-3H3,(H,19,20)
InChIKeyLLKOPBFMPHJCKA-UHFFFAOYSA-N
MW357.29 g/mol
LogP3.10
Rot. Bonds9

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

2-[2-bromo-4-[(2-methylpropylamino)methyl]phenoxy]-N-propylacetamide (PubChem CID 63063547) has the molecular formula C16H25BrN2O2 and a molecular weight of 357.29 g/mol. Its IUPAC name is 2-[2-bromo-4-[(2-methylpropylamino)methyl]phenoxy]-N-propylacetamide.

Molecular Properties

Compound Name2-[2-bromo-4-[(2-methylpropylamino)methyl]phenoxy]-N-propylacetamide
PubChem CID63063547
Molecular FormulaC16H25BrN2O2
Molecular Weight357.29 g/mol
Exact Mass356.11
IUPAC Name2-[2-bromo-4-[(2-methylpropylamino)methyl]phenoxy]-N-propylacetamide
SMILESCCCNC(=O)COc1ccc(CNCC(C)C)cc1Br
InChIInChI=1S/C16H25BrN2O2/c1-4-7-19-16(20)11-21-15-6-5-13(8-14(15)17)10-18-9-12(2)3/h5-6,8,12,18H,4,7,9-11H2,1-3H3,(H,19,20)
InChIKeyLLKOPBFMPHJCKA-UHFFFAOYSA-N
XLogP3.10
TPSA50.36 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.29
LogP ≤ 53.10
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

2-[2-bromo-4-[(2-methylpropylamino)methyl]phenoxy]-N-cyclopropylacetamide
CID 63062862
N-[[3-bromo-4-(2-methylprop-2-enoxy)phenyl]methyl]-2-methylpropan-1-amine
CID 63062009
2-[4-(aminomethyl)-2-bromophenoxy]-N-(2-methylpropyl)acetamide
CID 55147518
2-[2-bromo-4-(propylaminomethyl)phenoxy]-N-carbamoylacetamide
CID 63044671
propan-2-yl 2-[2-bromo-4-(propylaminomethyl)phenoxy]acetate
CID 63046203
2-(2-bromo-4-formylphenoxy)-N-propylacetamide
CID 55025685
2-(4-amino-2-bromophenoxy)-N-propylacetamide
CID 155894555
2-(2-bromo-4-propylphenoxy)-N-(2-phenylethyl)acetamide
CID 19201978
2-[4-(ethylaminomethyl)-2-fluorophenoxy]-N-(2-methylpropyl)acetamide
CID 107687125
2-[4-bromo-2-[(1R)-1-hydroxyethyl]phenoxy]-N-propylacetamide
CID 63365818
2-[2-fluoro-4-[(propan-2-ylamino)methyl]phenoxy]-N-propylacetamide
CID 107687590
2-[2-bromo-4-[(2-methylpropylamino)methyl]phenoxy]butanamide
CID 63063899

Frequently Asked Questions

What is the IUPAC name of 2-[2-bromo-4-[(2-methylpropylamino)methyl]phenoxy]-N-propylacetamide?
The IUPAC name of 2-[2-bromo-4-[(2-methylpropylamino)methyl]phenoxy]-N-propylacetamide (CID 63063547) is 2-[2-bromo-4-[(2-methylpropylamino)methyl]phenoxy]-N-propylacetamide.
What is the SMILES notation for 2-[2-bromo-4-[(2-methylpropylamino)methyl]phenoxy]-N-propylacetamide?
The canonical SMILES for 2-[2-bromo-4-[(2-methylpropylamino)methyl]phenoxy]-N-propylacetamide is CCCNC(=O)COc1ccc(CNCC(C)C)cc1Br.
What is the InChIKey of 2-[2-bromo-4-[(2-methylpropylamino)methyl]phenoxy]-N-propylacetamide?
The InChIKey is LLKOPBFMPHJCKA-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H25BrN2O2/c1-4-7-19-16(20)11-21-15-6-5-13(8-14(15)17)10-18-9-12(2)3/h5-6,8,12,18H,4,7,9-11H2,1-3H3,(H,19,20).
What are the key properties of 2-[2-bromo-4-[(2-methylpropylamino)methyl]phenoxy]-N-propylacetamide?
2-[2-bromo-4-[(2-methylpropylamino)methyl]phenoxy]-N-propylacetamide has a molecular weight of 357.29 g/mol, XLogP of 3.10, 9 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-bromo-4-[(2-methylpropylamino)methyl]phenoxy]-N-propylacetamide is sourced from PubChem (CID 63063547), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).