2-[2-bromo-4-[(propan-2-ylamino)methyl]phenoxy]pentanoic acid

C15H22BrNO3 — CID 83038309

IUPAC2-[2-bromo-4-[(propan-2-ylamino)methyl]phenoxy]pentanoic acid
SMILESCCCC(Oc1ccc(CNC(C)C)cc1Br)C(=O)O
InChIInChI=1S/C15H22BrNO3/c1-4-5-14(15(18)19)20-13-7-6-11(8-12(13)16)9-17-10(2)3/h6-8,10,14,17H,4-5,9H2,1-3H3,(H,18,19)
InChIKeyZONMILISKDMMLA-UHFFFAOYSA-N
MW344.25 g/mol
LogP3.58
Rot. Bonds8

About 2-[2-bromo-4-[(propan-2-ylamino)methyl]phenoxy]pentanoic acid

2-[2-bromo-4-[(propan-2-ylamino)methyl]phenoxy]pentanoic acid (PubChem CID 83038309) has the molecular formula C15H22BrNO3 and a molecular weight of 344.25 g/mol. Its IUPAC name is 2-[2-bromo-4-[(propan-2-ylamino)methyl]phenoxy]pentanoic acid.

Molecular Properties

Compound Name2-[2-bromo-4-[(propan-2-ylamino)methyl]phenoxy]pentanoic acid
PubChem CID83038309
Molecular FormulaC15H22BrNO3
Molecular Weight344.25 g/mol
Exact Mass343.08
IUPAC Name2-[2-bromo-4-[(propan-2-ylamino)methyl]phenoxy]pentanoic acid
SMILESCCCC(Oc1ccc(CNC(C)C)cc1Br)C(=O)O
InChIInChI=1S/C15H22BrNO3/c1-4-5-14(15(18)19)20-13-7-6-11(8-12(13)16)9-17-10(2)3/h6-8,10,14,17H,4-5,9H2,1-3H3,(H,18,19)
InChIKeyZONMILISKDMMLA-UHFFFAOYSA-N
XLogP3.58
TPSA58.56 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.25
LogP ≤ 53.58
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

2-[2-methoxy-4-[(propan-2-ylamino)methyl]phenoxy]pentanoic acid
CID 83035506
2-[3-[(propan-2-ylamino)methyl]phenoxy]pentanoic acid
CID 83038303
2-[4-methoxy-2-[(propan-2-ylamino)methyl]phenoxy]pentanoic acid
CID 83034354
2-(2-bromo-4-phenylphenoxy)pentanoic acid
CID 54792667
2-[5-methoxy-2-[(propan-2-ylamino)methyl]phenoxy]pentanoic acid
CID 83037173
methyl 2-[2-bromo-4-[(propan-2-ylamino)methyl]phenoxy]acetate
CID 63044853
2-[2,6-dibromo-4-(hydroxymethyl)phenoxy]pentanoic acid
CID 107739093
2-[2-chloro-4-(propylaminomethyl)phenoxy]pentanoic acid
CID 83037948
2-[2,6-dibromo-4-(ethylaminomethyl)phenoxy]pentanoic acid
CID 107742259
N-[(3-bromo-4-octoxyphenyl)methyl]propan-2-amine
CID 63501051
2-[2-nitro-5-[(propan-2-ylamino)methyl]phenoxy]butanoic acid
CID 64668126
3-[2-bromo-4-[(propan-2-ylamino)methyl]phenoxy]-N-ethylpropanamide
CID 63044681

Frequently Asked Questions

What is the IUPAC name of 2-[2-bromo-4-[(propan-2-ylamino)methyl]phenoxy]pentanoic acid?
The IUPAC name of 2-[2-bromo-4-[(propan-2-ylamino)methyl]phenoxy]pentanoic acid (CID 83038309) is 2-[2-bromo-4-[(propan-2-ylamino)methyl]phenoxy]pentanoic acid.
What is the SMILES notation for 2-[2-bromo-4-[(propan-2-ylamino)methyl]phenoxy]pentanoic acid?
The canonical SMILES for 2-[2-bromo-4-[(propan-2-ylamino)methyl]phenoxy]pentanoic acid is CCCC(Oc1ccc(CNC(C)C)cc1Br)C(=O)O.
What is the InChIKey of 2-[2-bromo-4-[(propan-2-ylamino)methyl]phenoxy]pentanoic acid?
The InChIKey is ZONMILISKDMMLA-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H22BrNO3/c1-4-5-14(15(18)19)20-13-7-6-11(8-12(13)16)9-17-10(2)3/h6-8,10,14,17H,4-5,9H2,1-3H3,(H,18,19).
What are the key properties of 2-[2-bromo-4-[(propan-2-ylamino)methyl]phenoxy]pentanoic acid?
2-[2-bromo-4-[(propan-2-ylamino)methyl]phenoxy]pentanoic acid has a molecular weight of 344.25 g/mol, XLogP of 3.58, 8 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-bromo-4-[(propan-2-ylamino)methyl]phenoxy]pentanoic acid is sourced from PubChem (CID 83038309), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).