2-[[3-(3-bromophenoxy)-2-hydroxypropyl]amino]-3-methylbutanamide

C14H21BrN2O3 — CID 103913988

IUPAC2-[[3-(3-bromophenoxy)-2-hydroxypropyl]amino]-3-methylbutanamide
SMILESCC(C)C(NCC(O)COc1cccc(Br)c1)C(N)=O
InChIInChI=1S/C14H21BrN2O3/c1-9(2)13(14(16)19)17-7-11(18)8-20-12-5-3-4-10(15)6-12/h3-6,9,11,13,17-18H,7-8H2,1-2H3,(H2,16,19)
InChIKeyIXOBSIKLLJMGAW-UHFFFAOYSA-N
MW345.24 g/mol
LogP1.29
Rot. Bonds8

About 2-[[3-(3-bromophenoxy)-2-hydroxypropyl]amino]-3-methylbutanamide

2-[[3-(3-bromophenoxy)-2-hydroxypropyl]amino]-3-methylbutanamide (PubChem CID 103913988) has the molecular formula C14H21BrN2O3 and a molecular weight of 345.24 g/mol. Its IUPAC name is 2-[[3-(3-bromophenoxy)-2-hydroxypropyl]amino]-3-methylbutanamide.

Molecular Properties

Compound Name2-[[3-(3-bromophenoxy)-2-hydroxypropyl]amino]-3-methylbutanamide
PubChem CID103913988
Molecular FormulaC14H21BrN2O3
Molecular Weight345.24 g/mol
Exact Mass344.07
IUPAC Name2-[[3-(3-bromophenoxy)-2-hydroxypropyl]amino]-3-methylbutanamide
SMILESCC(C)C(NCC(O)COc1cccc(Br)c1)C(N)=O
InChIInChI=1S/C14H21BrN2O3/c1-9(2)13(14(16)19)17-7-11(18)8-20-12-5-3-4-10(15)6-12/h3-6,9,11,13,17-18H,7-8H2,1-2H3,(H2,16,19)
InChIKeyIXOBSIKLLJMGAW-UHFFFAOYSA-N
XLogP1.29
TPSA84.58 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.24
LogP ≤ 51.29
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

methyl 2-[[3-(3-bromophenoxy)-2-hydroxypropyl]amino]-3-methylbutanoate
CID 60910386
2-[[3-(3-chlorophenoxy)-2-hydroxypropyl]amino]-3-methylbutanamide
CID 103914300
2-[[3-(3-bromophenoxy)-2-hydroxypropyl]amino]-N-methylpropanamide
CID 61464656
1-(3-bromophenoxy)-3-[[(1S)-1-phenylethyl]amino]propan-2-ol
CID 63867364
2-[[2-hydroxy-3-(2-methoxyphenoxy)propyl]amino]-3-methylbutanamide
CID 103914023
methyl 2-[[3-(4-bromophenoxy)-2-hydroxypropyl]amino]-3-methylbutanoate
CID 60910249
1-(3-bromophenoxy)-3-(pent-4-en-2-ylamino)propan-2-ol
CID 113466518
1-(3-bromophenoxy)-3-[[(1S)-1-(furan-2-yl)ethyl]amino]propan-2-ol
CID 81399740
4-(3-bromophenoxy)-3-hydroxybutanoic acid
CID 82093685
2-[[3-(2,5-dimethylphenoxy)-2-hydroxypropyl]amino]-3-methylbutanamide
CID 103914070
methyl 2-[[2-hydroxy-3-(3-methylphenoxy)propyl]amino]propanoate
CID 61499402
2-[2-(3-bromophenoxy)propanoylamino]-3-methylbutanamide
CID 71999443

Frequently Asked Questions

What is the IUPAC name of 2-[[3-(3-bromophenoxy)-2-hydroxypropyl]amino]-3-methylbutanamide?
The IUPAC name of 2-[[3-(3-bromophenoxy)-2-hydroxypropyl]amino]-3-methylbutanamide (CID 103913988) is 2-[[3-(3-bromophenoxy)-2-hydroxypropyl]amino]-3-methylbutanamide.
What is the SMILES notation for 2-[[3-(3-bromophenoxy)-2-hydroxypropyl]amino]-3-methylbutanamide?
The canonical SMILES for 2-[[3-(3-bromophenoxy)-2-hydroxypropyl]amino]-3-methylbutanamide is CC(C)C(NCC(O)COc1cccc(Br)c1)C(N)=O.
What is the InChIKey of 2-[[3-(3-bromophenoxy)-2-hydroxypropyl]amino]-3-methylbutanamide?
The InChIKey is IXOBSIKLLJMGAW-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21BrN2O3/c1-9(2)13(14(16)19)17-7-11(18)8-20-12-5-3-4-10(15)6-12/h3-6,9,11,13,17-18H,7-8H2,1-2H3,(H2,16,19).
What are the key properties of 2-[[3-(3-bromophenoxy)-2-hydroxypropyl]amino]-3-methylbutanamide?
2-[[3-(3-bromophenoxy)-2-hydroxypropyl]amino]-3-methylbutanamide has a molecular weight of 345.24 g/mol, XLogP of 1.29, 8 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]-3-methylbutanamide is sourced from PubChem (CID 103913988), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).