3-[(2-bromo-4,5-dimethoxyphenyl)methylamino]-3-cyclopropylpropan-1-ol

C15H22BrNO3 — CID 111457490

IUPAC3-[(2-bromo-4,5-dimethoxyphenyl)methylamino]-3-cyclopropylpropan-1-ol
SMILESCOc1cc(Br)c(CNC(CCO)C2CC2)cc1OC
InChIInChI=1S/C15H22BrNO3/c1-19-14-7-11(12(16)8-15(14)20-2)9-17-13(5-6-18)10-3-4-10/h7-8,10,13,17-18H,3-6,9H2,1-2H3
InChIKeyWLAGUQFUCHIYHA-UHFFFAOYSA-N
MW344.25 g/mol
LogP2.72
Rot. Bonds8

About 3-[(2-bromo-4,5-dimethoxyphenyl)methylamino]-3-cyclopropylpropan-1-ol

3-[(2-bromo-4,5-dimethoxyphenyl)methylamino]-3-cyclopropylpropan-1-ol (PubChem CID 111457490) has the molecular formula C15H22BrNO3 and a molecular weight of 344.25 g/mol. Its IUPAC name is 3-[(2-bromo-4,5-dimethoxyphenyl)methylamino]-3-cyclopropylpropan-1-ol.

Molecular Properties

Compound Name3-[(2-bromo-4,5-dimethoxyphenyl)methylamino]-3-cyclopropylpropan-1-ol
PubChem CID111457490
Molecular FormulaC15H22BrNO3
Molecular Weight344.25 g/mol
Exact Mass343.08
IUPAC Name3-[(2-bromo-4,5-dimethoxyphenyl)methylamino]-3-cyclopropylpropan-1-ol
SMILESCOc1cc(Br)c(CNC(CCO)C2CC2)cc1OC
InChIInChI=1S/C15H22BrNO3/c1-19-14-7-11(12(16)8-15(14)20-2)9-17-13(5-6-18)10-3-4-10/h7-8,10,13,17-18H,3-6,9H2,1-2H3
InChIKeyWLAGUQFUCHIYHA-UHFFFAOYSA-N
XLogP2.72
TPSA50.72 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.25
LogP ≤ 52.72
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

3-cyclopropyl-3-[(2-methoxyphenyl)methylamino]propan-1-ol
CID 111457432
(2S)-2-[(2-bromo-4,5-dimethoxyphenyl)methylamino]propanoic acid
CID 94212923
3-cyclopropyl-3-[(4-methoxy-3-methylsulfanylphenyl)methylamino]propan-1-ol
CID 111457428
2-[(2-bromo-4,5-dimethoxyphenyl)methylamino]-3-methylbutan-1-ol
CID 79254885
(2R)-2-[(2-bromo-4,5-dimethoxyphenyl)methylamino]butan-1-ol
CID 51675513
N-[(2-bromo-4-cyclopentyloxy-5-methoxyphenyl)methyl]propan-2-amine
CID 976640
2-[(2-bromo-4,5-dimethoxyphenyl)methylamino]-4-methylpentan-1-ol
CID 61247141
3-[[(2-bromo-4,5-dimethoxyphenyl)methylamino]methyl]hexan-1-ol
CID 103707845
2-[(2-bromo-5-ethoxy-4-methoxyphenyl)methylamino]propanoic acid
CID 66534018
2-[2-[(2-bromo-4,5-dimethoxyphenyl)methylamino]ethylamino]ethanol
CID 66538635
N-[(2-bromo-4,5-dimethoxyphenyl)methyl]-4-methylpentan-2-amine
CID 43775679
4-methyl-3-[(2,4,5-trimethoxyphenyl)methylamino]pentan-1-ol
CID 103701021

Frequently Asked Questions

What is the IUPAC name of 3-[(2-bromo-4,5-dimethoxyphenyl)methylamino]-3-cyclopropylpropan-1-ol?
The IUPAC name of 3-[(2-bromo-4,5-dimethoxyphenyl)methylamino]-3-cyclopropylpropan-1-ol (CID 111457490) is 3-[(2-bromo-4,5-dimethoxyphenyl)methylamino]-3-cyclopropylpropan-1-ol.
What is the SMILES notation for 3-[(2-bromo-4,5-dimethoxyphenyl)methylamino]-3-cyclopropylpropan-1-ol?
The canonical SMILES for 3-[(2-bromo-4,5-dimethoxyphenyl)methylamino]-3-cyclopropylpropan-1-ol is COc1cc(Br)c(CNC(CCO)C2CC2)cc1OC.
What is the InChIKey of 3-[(2-bromo-4,5-dimethoxyphenyl)methylamino]-3-cyclopropylpropan-1-ol?
The InChIKey is WLAGUQFUCHIYHA-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H22BrNO3/c1-19-14-7-11(12(16)8-15(14)20-2)9-17-13(5-6-18)10-3-4-10/h7-8,10,13,17-18H,3-6,9H2,1-2H3.
What are the key properties of 3-[(2-bromo-4,5-dimethoxyphenyl)methylamino]-3-cyclopropylpropan-1-ol?
3-[(2-bromo-4,5-dimethoxyphenyl)methylamino]-3-cyclopropylpropan-1-ol has a molecular weight of 344.25 g/mol, XLogP of 2.72, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2-bromo-4,5-dimethoxyphenyl)methylamino]-3-cyclopropylpropan-1-ol is sourced from PubChem (CID 111457490), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).