3-[2-[(3-bromo-4-methoxyphenyl)methylamino]-1-hydroxyethyl]phenol

C16H18BrNO3 — CID 51051707

IUPAC3-[2-[(3-bromo-4-methoxyphenyl)methylamino]-1-hydroxyethyl]phenol
SMILESCOc1ccc(CNCC(O)c2cccc(O)c2)cc1Br
InChIInChI=1S/C16H18BrNO3/c1-21-16-6-5-11(7-14(16)17)9-18-10-15(20)12-3-2-4-13(19)8-12/h2-8,15,18-20H,9-10H2,1H3
InChIKeyDMMYCBJHILDHHL-UHFFFAOYSA-N
MW352.23 g/mol
LogP2.99
Rot. Bonds6

About 3-[2-[(3-bromo-4-methoxyphenyl)methylamino]-1-hydroxyethyl]phenol

3-[2-[(3-bromo-4-methoxyphenyl)methylamino]-1-hydroxyethyl]phenol (PubChem CID 51051707) has the molecular formula C16H18BrNO3 and a molecular weight of 352.23 g/mol. Its IUPAC name is 3-[2-[(3-bromo-4-methoxyphenyl)methylamino]-1-hydroxyethyl]phenol.

Molecular Properties

Compound Name3-[2-[(3-bromo-4-methoxyphenyl)methylamino]-1-hydroxyethyl]phenol
PubChem CID51051707
Molecular FormulaC16H18BrNO3
Molecular Weight352.23 g/mol
Exact Mass351.05
IUPAC Name3-[2-[(3-bromo-4-methoxyphenyl)methylamino]-1-hydroxyethyl]phenol
SMILESCOc1ccc(CNCC(O)c2cccc(O)c2)cc1Br
InChIInChI=1S/C16H18BrNO3/c1-21-16-6-5-11(7-14(16)17)9-18-10-15(20)12-3-2-4-13(19)8-12/h2-8,15,18-20H,9-10H2,1H3
InChIKeyDMMYCBJHILDHHL-UHFFFAOYSA-N
XLogP2.99
TPSA61.72 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.23
LogP ≤ 52.99
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-[2-[(3-bromo-4-methoxyphenyl)methylamino]-1-hydroxyethyl]phenol?
The IUPAC name of 3-[2-[(3-bromo-4-methoxyphenyl)methylamino]-1-hydroxyethyl]phenol (CID 51051707) is 3-[2-[(3-bromo-4-methoxyphenyl)methylamino]-1-hydroxyethyl]phenol.
What is the SMILES notation for 3-[2-[(3-bromo-4-methoxyphenyl)methylamino]-1-hydroxyethyl]phenol?
The canonical SMILES for 3-[2-[(3-bromo-4-methoxyphenyl)methylamino]-1-hydroxyethyl]phenol is COc1ccc(CNCC(O)c2cccc(O)c2)cc1Br.
What is the InChIKey of 3-[2-[(3-bromo-4-methoxyphenyl)methylamino]-1-hydroxyethyl]phenol?
The InChIKey is DMMYCBJHILDHHL-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18BrNO3/c1-21-16-6-5-11(7-14(16)17)9-18-10-15(20)12-3-2-4-13(19)8-12/h2-8,15,18-20H,9-10H2,1H3.
What are the key properties of 3-[2-[(3-bromo-4-methoxyphenyl)methylamino]-1-hydroxyethyl]phenol?
3-[2-[(3-bromo-4-methoxyphenyl)methylamino]-1-hydroxyethyl]phenol has a molecular weight of 352.23 g/mol, XLogP of 2.99, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-[(3-bromo-4-methoxyphenyl)methylamino]-1-hydroxyethyl]phenol is sourced from PubChem (CID 51051707), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).