3-[2-[(1S)-1-aminoethyl]-4-bromophenoxy]-N-methylpropanamide

C12H17BrN2O2 — CID 55191169

IUPAC3-[2-[(1S)-1-aminoethyl]-4-bromophenoxy]-N-methylpropanamide
SMILESCNC(=O)CCOc1ccc(Br)cc1[C@H](C)N
InChIInChI=1S/C12H17BrN2O2/c1-8(14)10-7-9(13)3-4-11(10)17-6-5-12(16)15-2/h3-4,7-8H,5-6,14H2,1-2H3,(H,15,16)/t8-/m0/s1
InChIKeyJBKAOVWNDXKXEE-QMMMGPOBSA-N
MW301.18 g/mol
LogP1.98
Rot. Bonds5

About 3-[2-[(1S)-1-aminoethyl]-4-bromophenoxy]-N-methylpropanamide

3-[2-[(1S)-1-aminoethyl]-4-bromophenoxy]-N-methylpropanamide (PubChem CID 55191169) has the molecular formula C12H17BrN2O2 and a molecular weight of 301.18 g/mol. Its IUPAC name is 3-[2-[(1S)-1-aminoethyl]-4-bromophenoxy]-N-methylpropanamide.

Molecular Properties

Compound Name3-[2-[(1S)-1-aminoethyl]-4-bromophenoxy]-N-methylpropanamide
PubChem CID55191169
Molecular FormulaC12H17BrN2O2
Molecular Weight301.18 g/mol
Exact Mass300.05
IUPAC Name3-[2-[(1S)-1-aminoethyl]-4-bromophenoxy]-N-methylpropanamide
SMILESCNC(=O)CCOc1ccc(Br)cc1[C@H](C)N
InChIInChI=1S/C12H17BrN2O2/c1-8(14)10-7-9(13)3-4-11(10)17-6-5-12(16)15-2/h3-4,7-8H,5-6,14H2,1-2H3,(H,15,16)/t8-/m0/s1
InChIKeyJBKAOVWNDXKXEE-QMMMGPOBSA-N
XLogP1.98
TPSA64.35 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.18
LogP ≤ 51.98
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

4-[2-(1-aminoethyl)-4-bromophenoxy]-N-methylbutanamide
CID 63890948
3-[2-[(1R)-1-aminoethyl]-4-bromophenoxy]-N-propan-2-ylpropanamide
CID 55189402
3-[4-bromo-2-[1-(methylamino)ethyl]phenoxy]-N-methylpropanamide
CID 62392982
3-[2-[(1S)-1-aminoethyl]phenoxy]-N-methylpropanamide
CID 78936451
(1R)-1-[5-bromo-2-[2-(dimethylamino)ethoxy]phenyl]ethanamine
CID 63367823
3-[4-bromo-2-(methylaminomethyl)phenoxy]-N-methylpropanamide
CID 62325278
3-(4-bromo-2-propan-2-ylphenoxy)propanamide
CID 115401946
(1R)-1-[5-bromo-2-(3-methoxypropoxy)phenyl]ethanamine
CID 63367943
2-[2-(1-aminoethyl)-4-bromophenoxy]-N-prop-2-ynylacetamide
CID 62369865
2-[2-(1-aminoethyl)-4-bromophenoxy]-N-phenylacetamide
CID 62369379
2-[2-(1-aminoethyl)-4-bromophenoxy]-N-propylacetamide
CID 62369378
2-[2-[(1S)-1-aminoethyl]-4-bromophenoxy]-N-methyl-N-propan-2-ylacetamide
CID 78937363

Frequently Asked Questions

What is the IUPAC name of 3-[2-[(1S)-1-aminoethyl]-4-bromophenoxy]-N-methylpropanamide?
The IUPAC name of 3-[2-[(1S)-1-aminoethyl]-4-bromophenoxy]-N-methylpropanamide (CID 55191169) is 3-[2-[(1S)-1-aminoethyl]-4-bromophenoxy]-N-methylpropanamide.
What is the SMILES notation for 3-[2-[(1S)-1-aminoethyl]-4-bromophenoxy]-N-methylpropanamide?
The canonical SMILES for 3-[2-[(1S)-1-aminoethyl]-4-bromophenoxy]-N-methylpropanamide is CNC(=O)CCOc1ccc(Br)cc1[C@H](C)N.
What is the InChIKey of 3-[2-[(1S)-1-aminoethyl]-4-bromophenoxy]-N-methylpropanamide?
The InChIKey is JBKAOVWNDXKXEE-QMMMGPOBSA-N. The full InChI is InChI=1S/C12H17BrN2O2/c1-8(14)10-7-9(13)3-4-11(10)17-6-5-12(16)15-2/h3-4,7-8H,5-6,14H2,1-2H3,(H,15,16)/t8-/m0/s1.
What are the key properties of 3-[2-[(1S)-1-aminoethyl]-4-bromophenoxy]-N-methylpropanamide?
3-[2-[(1S)-1-aminoethyl]-4-bromophenoxy]-N-methylpropanamide has a molecular weight of 301.18 g/mol, XLogP of 1.98, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-[(1S)-1-aminoethyl]-4-bromophenoxy]-N-methylpropanamide is sourced from PubChem (CID 55191169), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).