2-bromo-4-[[3-(cyclopropylmethoxy)propylamino]methyl]-6-methoxyphenol

C15H22BrNO3 — CID 28718642

IUPAC2-bromo-4-[[3-(cyclopropylmethoxy)propylamino]methyl]-6-methoxyphenol
SMILESCOc1cc(CNCCCOCC2CC2)cc(Br)c1O
InChIInChI=1S/C15H22BrNO3/c1-19-14-8-12(7-13(16)15(14)18)9-17-5-2-6-20-10-11-3-4-11/h7-8,11,17-18H,2-6,9-10H2,1H3
InChIKeyFKBBKBSJQKSQMT-UHFFFAOYSA-N
MW344.25 g/mol
LogP3.07
Rot. Bonds9

About 2-bromo-4-[[3-(cyclopropylmethoxy)propylamino]methyl]-6-methoxyphenol

2-bromo-4-[[3-(cyclopropylmethoxy)propylamino]methyl]-6-methoxyphenol (PubChem CID 28718642) has the molecular formula C15H22BrNO3 and a molecular weight of 344.25 g/mol. Its IUPAC name is 2-bromo-4-[[3-(cyclopropylmethoxy)propylamino]methyl]-6-methoxyphenol.

Molecular Properties

Compound Name2-bromo-4-[[3-(cyclopropylmethoxy)propylamino]methyl]-6-methoxyphenol
PubChem CID28718642
Molecular FormulaC15H22BrNO3
Molecular Weight344.25 g/mol
Exact Mass343.08
IUPAC Name2-bromo-4-[[3-(cyclopropylmethoxy)propylamino]methyl]-6-methoxyphenol
SMILESCOc1cc(CNCCCOCC2CC2)cc(Br)c1O
InChIInChI=1S/C15H22BrNO3/c1-19-14-8-12(7-13(16)15(14)18)9-17-5-2-6-20-10-11-3-4-11/h7-8,11,17-18H,2-6,9-10H2,1H3
InChIKeyFKBBKBSJQKSQMT-UHFFFAOYSA-N
XLogP3.07
TPSA50.72 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.25
LogP ≤ 53.07
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

2-bromo-6-methoxy-4-[[4-(2-methoxyethoxy)butylamino]methyl]phenol
CID 115671182
2-bromo-6-methoxy-4-[(5-methylhexylamino)methyl]phenol
CID 115324827
2-bromo-6-methoxy-4-[(oxan-4-ylmethylamino)methyl]phenol
CID 63726270
3-(cyclopropylmethoxy)-N-[(4-methoxy-3-methylphenyl)methyl]propan-1-amine
CID 43233318
2-bromo-6-methoxy-4-[[2-(2,2,2-trifluoroethoxy)ethylamino]methyl]phenol
CID 60733268
3-[(3-bromo-4-hydroxy-5-methoxyphenyl)methylamino]propanoic acid
CID 43139962
2-bromo-6-methoxy-4-[(pent-3-ynylamino)methyl]phenol
CID 116642924
2,6-dimethoxy-4-[[(3-methylcyclopentyl)methylamino]methyl]phenol
CID 107411940
2-bromo-6-methoxy-4-[[(4-propylcyclohexyl)amino]methyl]phenol
CID 63455694
3-(cyclopropylmethoxy)-N-[(6-methoxy-3-pyridinyl)methyl]propan-1-amine
CID 114936367
N-[(3-bromo-4-ethoxy-5-methoxyphenyl)methyl]-3-cyclopropylpropan-1-amine
CID 115639614
2-bromo-6-methoxy-4-[[(2-methoxy-2-methylpropyl)amino]methyl]phenol
CID 115671303

Frequently Asked Questions

What is the IUPAC name of 2-bromo-4-[[3-(cyclopropylmethoxy)propylamino]methyl]-6-methoxyphenol?
The IUPAC name of 2-bromo-4-[[3-(cyclopropylmethoxy)propylamino]methyl]-6-methoxyphenol (CID 28718642) is 2-bromo-4-[[3-(cyclopropylmethoxy)propylamino]methyl]-6-methoxyphenol.
What is the SMILES notation for 2-bromo-4-[[3-(cyclopropylmethoxy)propylamino]methyl]-6-methoxyphenol?
The canonical SMILES for 2-bromo-4-[[3-(cyclopropylmethoxy)propylamino]methyl]-6-methoxyphenol is COc1cc(CNCCCOCC2CC2)cc(Br)c1O.
What is the InChIKey of 2-bromo-4-[[3-(cyclopropylmethoxy)propylamino]methyl]-6-methoxyphenol?
The InChIKey is FKBBKBSJQKSQMT-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H22BrNO3/c1-19-14-8-12(7-13(16)15(14)18)9-17-5-2-6-20-10-11-3-4-11/h7-8,11,17-18H,2-6,9-10H2,1H3.
What are the key properties of 2-bromo-4-[[3-(cyclopropylmethoxy)propylamino]methyl]-6-methoxyphenol?
2-bromo-4-[[3-(cyclopropylmethoxy)propylamino]methyl]-6-methoxyphenol has a molecular weight of 344.25 g/mol, XLogP of 3.07, 9 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-4-[[3-(cyclopropylmethoxy)propylamino]methyl]-6-methoxyphenol is sourced from PubChem (CID 28718642), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).