2-[2-[(1R)-1-aminoethyl]-4-bromophenoxy]-N-carbamoylpropanamide

C12H16BrN3O3 — CID 78937100

IUPAC2-[2-[(1R)-1-aminoethyl]-4-bromophenoxy]-N-carbamoylpropanamide
SMILESCC(Oc1ccc(Br)cc1[C@@H](C)N)C(=O)NC(N)=O
InChIInChI=1S/C12H16BrN3O3/c1-6(14)9-5-8(13)3-4-10(9)19-7(2)11(17)16-12(15)18/h3-7H,14H2,1-2H3,(H3,15,16,17,18)/t6-,7?/m1/s1
InChIKeyBENXRJPRKYUHIP-ULUSZKPHSA-N
MW330.18 g/mol
LogP1.43
Rot. Bonds4

About 2-[2-[(1R)-1-aminoethyl]-4-bromophenoxy]-N-carbamoylpropanamide

2-[2-[(1R)-1-aminoethyl]-4-bromophenoxy]-N-carbamoylpropanamide (PubChem CID 78937100) has the molecular formula C12H16BrN3O3 and a molecular weight of 330.18 g/mol. Its IUPAC name is 2-[2-[(1R)-1-aminoethyl]-4-bromophenoxy]-N-carbamoylpropanamide.

Molecular Properties

Compound Name2-[2-[(1R)-1-aminoethyl]-4-bromophenoxy]-N-carbamoylpropanamide
PubChem CID78937100
Molecular FormulaC12H16BrN3O3
Molecular Weight330.18 g/mol
Exact Mass329.04
IUPAC Name2-[2-[(1R)-1-aminoethyl]-4-bromophenoxy]-N-carbamoylpropanamide
SMILESCC(Oc1ccc(Br)cc1[C@@H](C)N)C(=O)NC(N)=O
InChIInChI=1S/C12H16BrN3O3/c1-6(14)9-5-8(13)3-4-10(9)19-7(2)11(17)16-12(15)18/h3-7H,14H2,1-2H3,(H3,15,16,17,18)/t6-,7?/m1/s1
InChIKeyBENXRJPRKYUHIP-ULUSZKPHSA-N
XLogP1.43
TPSA107.44 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.18
LogP ≤ 51.43
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

(2S)-2-(4-bromo-2-chlorophenoxy)-N-carbamoylpropanamide
CID 2638136
2-[2-(1-aminoethyl)-4-bromophenoxy]-N-propylpropanamide
CID 55068252
2-[2-(1-aminoethyl)-4-bromophenoxy]-N-(2-methylbutan-2-yl)propanamide
CID 62369855
(1S)-1-(5-bromo-2-propan-2-yloxyphenyl)ethanamine
CID 78936916
2-[4-bromo-2-[(propan-2-ylamino)methyl]phenoxy]-N-carbamoylpropanamide
CID 43277601
2-[2-[(1S)-1-aminoethyl]-5-fluorophenoxy]-N-carbamoylpropanamide
CID 78935934
2-[2-[(1S)-1-aminoethyl]-4-bromophenoxy]butanamide
CID 78937476
2-(2-bromo-4-chlorophenoxy)-N-carbamoylpropanamide
CID 3901807
3-bromo-4-[1-(carbamoylamino)-1-oxopropan-2-yl]oxybenzoic acid
CID 61317730
(2R)-N-carbamoyl-2-(2-propan-2-ylphenoxy)propanamide
CID 95358323
N-carbamoyl-2-[4-methyl-2-[1-(methylamino)ethyl]phenoxy]propanamide
CID 43505089
2-[4-bromo-2-[(1S)-1-hydroxyethyl]phenoxy]-N-cyclopropylpropanamide
CID 78932641

Frequently Asked Questions

What is the IUPAC name of 2-[2-[(1R)-1-aminoethyl]-4-bromophenoxy]-N-carbamoylpropanamide?
The IUPAC name of 2-[2-[(1R)-1-aminoethyl]-4-bromophenoxy]-N-carbamoylpropanamide (CID 78937100) is 2-[2-[(1R)-1-aminoethyl]-4-bromophenoxy]-N-carbamoylpropanamide.
What is the SMILES notation for 2-[2-[(1R)-1-aminoethyl]-4-bromophenoxy]-N-carbamoylpropanamide?
The canonical SMILES for 2-[2-[(1R)-1-aminoethyl]-4-bromophenoxy]-N-carbamoylpropanamide is CC(Oc1ccc(Br)cc1[C@@H](C)N)C(=O)NC(N)=O.
What is the InChIKey of 2-[2-[(1R)-1-aminoethyl]-4-bromophenoxy]-N-carbamoylpropanamide?
The InChIKey is BENXRJPRKYUHIP-ULUSZKPHSA-N. The full InChI is InChI=1S/C12H16BrN3O3/c1-6(14)9-5-8(13)3-4-10(9)19-7(2)11(17)16-12(15)18/h3-7H,14H2,1-2H3,(H3,15,16,17,18)/t6-,7?/m1/s1.
What are the key properties of 2-[2-[(1R)-1-aminoethyl]-4-bromophenoxy]-N-carbamoylpropanamide?
2-[2-[(1R)-1-aminoethyl]-4-bromophenoxy]-N-carbamoylpropanamide has a molecular weight of 330.18 g/mol, XLogP of 1.43, 4 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[(1R)-1-aminoethyl]-4-bromophenoxy]-N-carbamoylpropanamide is sourced from PubChem (CID 78937100), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).