2-[[3-(3-bromophenoxy)-2-hydroxypropyl]amino]-N-methylpropanamide

C13H19BrN2O3 — CID 61464656

IUPAC2-[[3-(3-bromophenoxy)-2-hydroxypropyl]amino]-N-methylpropanamide
SMILESCNC(=O)C(C)NCC(O)COc1cccc(Br)c1
InChIInChI=1S/C13H19BrN2O3/c1-9(13(18)15-2)16-7-11(17)8-19-12-5-3-4-10(14)6-12/h3-6,9,11,16-17H,7-8H2,1-2H3,(H,15,18)
InChIKeyOUPXAJUMEUSKEX-UHFFFAOYSA-N
MW331.21 g/mol
LogP0.91
Rot. Bonds7

About 2-[[3-(3-bromophenoxy)-2-hydroxypropyl]amino]-N-methylpropanamide

2-[[3-(3-bromophenoxy)-2-hydroxypropyl]amino]-N-methylpropanamide (PubChem CID 61464656) has the molecular formula C13H19BrN2O3 and a molecular weight of 331.21 g/mol. Its IUPAC name is 2-[[3-(3-bromophenoxy)-2-hydroxypropyl]amino]-N-methylpropanamide.

Molecular Properties

Compound Name2-[[3-(3-bromophenoxy)-2-hydroxypropyl]amino]-N-methylpropanamide
PubChem CID61464656
Molecular FormulaC13H19BrN2O3
Molecular Weight331.21 g/mol
Exact Mass330.06
IUPAC Name2-[[3-(3-bromophenoxy)-2-hydroxypropyl]amino]-N-methylpropanamide
SMILESCNC(=O)C(C)NCC(O)COc1cccc(Br)c1
InChIInChI=1S/C13H19BrN2O3/c1-9(13(18)15-2)16-7-11(17)8-19-12-5-3-4-10(14)6-12/h3-6,9,11,16-17H,7-8H2,1-2H3,(H,15,18)
InChIKeyOUPXAJUMEUSKEX-UHFFFAOYSA-N
XLogP0.91
TPSA70.59 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.21
LogP ≤ 50.91
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

2-[(2-hydroxy-3-phenoxypropyl)amino]-N-methylpropanamide
CID 54950769
methyl 2-[[3-(3-bromophenoxy)-2-hydroxypropyl]amino]-3-methylbutanoate
CID 60910386
2-[[3-(3-bromophenoxy)-2-hydroxypropyl]amino]-3-methylbutanamide
CID 103913988
1-(3-bromophenoxy)-3-[[(1S)-1-phenylethyl]amino]propan-2-ol
CID 63867364
2-[[3-(4-fluorophenoxy)-2-hydroxypropyl]amino]-N-methylpropanamide
CID 61464487
1-(3-bromophenoxy)-3-(pent-4-en-2-ylamino)propan-2-ol
CID 113466518
1-(3-bromophenoxy)-3-(3-propan-2-yloxypropylamino)propan-2-ol
CID 4555054
1-(3-bromophenoxy)-3-[[(1S)-1-(furan-2-yl)ethyl]amino]propan-2-ol
CID 81399740
4-(3-bromophenoxy)-3-hydroxybutanoic acid
CID 82093685
1-(3-bromophenoxy)-3-(2-ethylanilino)propan-2-ol
CID 60900116
methyl 2-[[2-hydroxy-3-(3-methylphenoxy)propyl]amino]propanoate
CID 61499402
(2R)-2-[[(2R)-2-hydroxy-3-phenoxypropyl]amino]propanoic acid
CID 40543805

Frequently Asked Questions

What is the IUPAC name of 2-[[3-(3-bromophenoxy)-2-hydroxypropyl]amino]-N-methylpropanamide?
The IUPAC name of 2-[[3-(3-bromophenoxy)-2-hydroxypropyl]amino]-N-methylpropanamide (CID 61464656) is 2-[[3-(3-bromophenoxy)-2-hydroxypropyl]amino]-N-methylpropanamide.
What is the SMILES notation for 2-[[3-(3-bromophenoxy)-2-hydroxypropyl]amino]-N-methylpropanamide?
The canonical SMILES for 2-[[3-(3-bromophenoxy)-2-hydroxypropyl]amino]-N-methylpropanamide is CNC(=O)C(C)NCC(O)COc1cccc(Br)c1.
What is the InChIKey of 2-[[3-(3-bromophenoxy)-2-hydroxypropyl]amino]-N-methylpropanamide?
The InChIKey is OUPXAJUMEUSKEX-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19BrN2O3/c1-9(13(18)15-2)16-7-11(17)8-19-12-5-3-4-10(14)6-12/h3-6,9,11,16-17H,7-8H2,1-2H3,(H,15,18).
What are the key properties of 2-[[3-(3-bromophenoxy)-2-hydroxypropyl]amino]-N-methylpropanamide?
2-[[3-(3-bromophenoxy)-2-hydroxypropyl]amino]-N-methylpropanamide has a molecular weight of 331.21 g/mol, XLogP of 0.91, 7 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[3-(3-bromophenoxy)-2-hydroxypropyl]amino]-N-methylpropanamide is sourced from PubChem (CID 61464656), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).