5-bromo-4-[[[1-(hydroxymethyl)cyclopropyl]methylamino]methyl]-2-methoxyphenol

C13H18BrNO3 — CID 111579393

IUPAC5-bromo-4-[[[1-(hydroxymethyl)cyclopropyl]methylamino]methyl]-2-methoxyphenol
SMILESCOc1cc(CNCC2(CO)CC2)c(Br)cc1O
InChIInChI=1S/C13H18BrNO3/c1-18-12-4-9(10(14)5-11(12)17)6-15-7-13(8-16)2-3-13/h4-5,15-17H,2-3,6-8H2,1H3
InChIKeyCYNOMQTUNOJNSP-UHFFFAOYSA-N
MW316.20 g/mol
LogP2.03
Rot. Bonds6

About 5-bromo-4-[[[1-(hydroxymethyl)cyclopropyl]methylamino]methyl]-2-methoxyphenol

5-bromo-4-[[[1-(hydroxymethyl)cyclopropyl]methylamino]methyl]-2-methoxyphenol (PubChem CID 111579393) has the molecular formula C13H18BrNO3 and a molecular weight of 316.20 g/mol. Its IUPAC name is 5-bromo-4-[[[1-(hydroxymethyl)cyclopropyl]methylamino]methyl]-2-methoxyphenol.

Molecular Properties

Compound Name5-bromo-4-[[[1-(hydroxymethyl)cyclopropyl]methylamino]methyl]-2-methoxyphenol
PubChem CID111579393
Molecular FormulaC13H18BrNO3
Molecular Weight316.20 g/mol
Exact Mass315.05
IUPAC Name5-bromo-4-[[[1-(hydroxymethyl)cyclopropyl]methylamino]methyl]-2-methoxyphenol
SMILESCOc1cc(CNCC2(CO)CC2)c(Br)cc1O
InChIInChI=1S/C13H18BrNO3/c1-18-12-4-9(10(14)5-11(12)17)6-15-7-13(8-16)2-3-13/h4-5,15-17H,2-3,6-8H2,1H3
InChIKeyCYNOMQTUNOJNSP-UHFFFAOYSA-N
XLogP2.03
TPSA61.72 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.20
LogP ≤ 52.03
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

5-bromo-4-[(hydroxyamino)methyl]-2-methoxyphenol
CID 117372651
5-bromo-2-methoxy-4-[(2-methoxyethylamino)methyl]phenol
CID 115625537
[1-[[(2-methoxyphenyl)methylamino]methyl]cyclopentyl]methanol
CID 115358929
[1-[[(2,5-dimethoxyphenyl)methylamino]methyl]cyclohexyl]methanol
CID 115683825
5-bromo-4-[[(2-ethyl-2-hydroxybutyl)amino]methyl]-2-methoxyphenol
CID 111122783
[1-[[(5-chloro-2-methoxyphenyl)methylamino]methyl]cyclopentyl]methanol
CID 115358964
5-bromo-4-[[(2-hydroxy-4-methylpentyl)amino]methyl]-2-methoxyphenol
CID 111122786
[1-[[(3,4-dimethoxyphenyl)methylamino]methyl]cyclopentyl]methanol
CID 115358427
2-[1-[[(2-bromo-5-methoxyphenyl)methylamino]methyl]cyclopropyl]ethanol
CID 114750274
[1-[[(3-chloro-4-methoxyphenyl)methylamino]methyl]cyclopropyl]methanol
CID 79479405
[1-[[(3-chloro-4,5-dimethoxyphenyl)methylamino]methyl]cyclopropyl]methanol
CID 79478438
[1-[[(2,4,5-trimethylphenyl)methylamino]methyl]cyclobutyl]methanol
CID 115246948

Frequently Asked Questions

What is the IUPAC name of 5-bromo-4-[[[1-(hydroxymethyl)cyclopropyl]methylamino]methyl]-2-methoxyphenol?
The IUPAC name of 5-bromo-4-[[[1-(hydroxymethyl)cyclopropyl]methylamino]methyl]-2-methoxyphenol (CID 111579393) is 5-bromo-4-[[[1-(hydroxymethyl)cyclopropyl]methylamino]methyl]-2-methoxyphenol.
What is the SMILES notation for 5-bromo-4-[[[1-(hydroxymethyl)cyclopropyl]methylamino]methyl]-2-methoxyphenol?
The canonical SMILES for 5-bromo-4-[[[1-(hydroxymethyl)cyclopropyl]methylamino]methyl]-2-methoxyphenol is COc1cc(CNCC2(CO)CC2)c(Br)cc1O.
What is the InChIKey of 5-bromo-4-[[[1-(hydroxymethyl)cyclopropyl]methylamino]methyl]-2-methoxyphenol?
The InChIKey is CYNOMQTUNOJNSP-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18BrNO3/c1-18-12-4-9(10(14)5-11(12)17)6-15-7-13(8-16)2-3-13/h4-5,15-17H,2-3,6-8H2,1H3.
What are the key properties of 5-bromo-4-[[[1-(hydroxymethyl)cyclopropyl]methylamino]methyl]-2-methoxyphenol?
5-bromo-4-[[[1-(hydroxymethyl)cyclopropyl]methylamino]methyl]-2-methoxyphenol has a molecular weight of 316.20 g/mol, XLogP of 2.03, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-4-[[[1-(hydroxymethyl)cyclopropyl]methylamino]methyl]-2-methoxyphenol is sourced from PubChem (CID 111579393), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).