2-[2-[(1S)-1-aminoethyl]-4-bromophenoxy]butanamide

C12H17BrN2O2 — CID 78937476

IUPAC2-[2-[(1S)-1-aminoethyl]-4-bromophenoxy]butanamide
SMILESCCC(Oc1ccc(Br)cc1[C@H](C)N)C(N)=O
InChIInChI=1S/C12H17BrN2O2/c1-3-10(12(15)16)17-11-5-4-8(13)6-9(11)7(2)14/h4-7,10H,3,14H2,1-2H3,(H2,15,16)/t7-,10?/m0/s1
InChIKeyQQELFQFMCWRCSC-BYDSUWOYSA-N
MW301.18 g/mol
LogP2.11
Rot. Bonds5

About 2-[2-[(1S)-1-aminoethyl]-4-bromophenoxy]butanamide

2-[2-[(1S)-1-aminoethyl]-4-bromophenoxy]butanamide (PubChem CID 78937476) has the molecular formula C12H17BrN2O2 and a molecular weight of 301.18 g/mol. Its IUPAC name is 2-[2-[(1S)-1-aminoethyl]-4-bromophenoxy]butanamide.

Molecular Properties

Compound Name2-[2-[(1S)-1-aminoethyl]-4-bromophenoxy]butanamide
PubChem CID78937476
Molecular FormulaC12H17BrN2O2
Molecular Weight301.18 g/mol
Exact Mass300.05
IUPAC Name2-[2-[(1S)-1-aminoethyl]-4-bromophenoxy]butanamide
SMILESCCC(Oc1ccc(Br)cc1[C@H](C)N)C(N)=O
InChIInChI=1S/C12H17BrN2O2/c1-3-10(12(15)16)17-11-5-4-8(13)6-9(11)7(2)14/h4-7,10H,3,14H2,1-2H3,(H2,15,16)/t7-,10?/m0/s1
InChIKeyQQELFQFMCWRCSC-BYDSUWOYSA-N
XLogP2.11
TPSA78.34 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 ≤ 52.11
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

2-[2-(2-aminobutyl)-4-bromophenoxy]butanamide
CID 62900256
2-[2-[(1R)-1-aminoethyl]-5-methylphenoxy]butanamide
CID 78947140
2-[2-(1-aminoethyl)-5-methylphenoxy]butanamide
CID 63640445
(1S)-1-(5-bromo-2-propan-2-yloxyphenyl)ethanamine
CID 78936916
2-[2-(1-aminoethyl)-4-bromophenoxy]-N-propylpropanamide
CID 55068252
2-[4-bromo-2-[(2-methylpropylamino)methyl]phenoxy]butanamide
CID 63057352
2-[2-[(1R)-1-aminoethyl]-4-bromophenoxy]-N-carbamoylpropanamide
CID 78937100
2-(4-bromo-2-propan-2-ylphenoxy)butanimidamide
CID 115402335
ethyl 2-(2,4-dibromophenoxy)butanoate
CID 60730897
2-[2-(1-aminoethyl)-4-bromophenoxy]-N-(2-methylbutan-2-yl)propanamide
CID 62369855
ethyl 2-[4-bromo-2-(1-hydroxyethyl)phenoxy]pentanoate
CID 83040549
2-[2-[(1S)-1-aminoethyl]-5-bromophenoxy]pentanoic acid
CID 102947307

Frequently Asked Questions

What is the IUPAC name of 2-[2-[(1S)-1-aminoethyl]-4-bromophenoxy]butanamide?
The IUPAC name of 2-[2-[(1S)-1-aminoethyl]-4-bromophenoxy]butanamide (CID 78937476) is 2-[2-[(1S)-1-aminoethyl]-4-bromophenoxy]butanamide.
What is the SMILES notation for 2-[2-[(1S)-1-aminoethyl]-4-bromophenoxy]butanamide?
The canonical SMILES for 2-[2-[(1S)-1-aminoethyl]-4-bromophenoxy]butanamide is CCC(Oc1ccc(Br)cc1[C@H](C)N)C(N)=O.
What is the InChIKey of 2-[2-[(1S)-1-aminoethyl]-4-bromophenoxy]butanamide?
The InChIKey is QQELFQFMCWRCSC-BYDSUWOYSA-N. The full InChI is InChI=1S/C12H17BrN2O2/c1-3-10(12(15)16)17-11-5-4-8(13)6-9(11)7(2)14/h4-7,10H,3,14H2,1-2H3,(H2,15,16)/t7-,10?/m0/s1.
What are the key properties of 2-[2-[(1S)-1-aminoethyl]-4-bromophenoxy]butanamide?
2-[2-[(1S)-1-aminoethyl]-4-bromophenoxy]butanamide has a molecular weight of 301.18 g/mol, XLogP of 2.11, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[(1S)-1-aminoethyl]-4-bromophenoxy]butanamide is sourced from PubChem (CID 78937476), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).