4-[(3-bromo-4-ethoxy-5-methoxyphenyl)methylamino]-3-methylbutan-1-ol

C15H24BrNO3 — CID 66091055

IUPAC4-[(3-bromo-4-ethoxy-5-methoxyphenyl)methylamino]-3-methylbutan-1-ol
SMILESCCOc1c(Br)cc(CNCC(C)CCO)cc1OC
InChIInChI=1S/C15H24BrNO3/c1-4-20-15-13(16)7-12(8-14(15)19-3)10-17-9-11(2)5-6-18/h7-8,11,17-18H,4-6,9-10H2,1-3H3
InChIKeyGUHFRRHILXMRJK-UHFFFAOYSA-N
MW346.27 g/mol
LogP2.96
Rot. Bonds9

About 4-[(3-bromo-4-ethoxy-5-methoxyphenyl)methylamino]-3-methylbutan-1-ol

4-[(3-bromo-4-ethoxy-5-methoxyphenyl)methylamino]-3-methylbutan-1-ol (PubChem CID 66091055) has the molecular formula C15H24BrNO3 and a molecular weight of 346.27 g/mol. Its IUPAC name is 4-[(3-bromo-4-ethoxy-5-methoxyphenyl)methylamino]-3-methylbutan-1-ol.

Molecular Properties

Compound Name4-[(3-bromo-4-ethoxy-5-methoxyphenyl)methylamino]-3-methylbutan-1-ol
PubChem CID66091055
Molecular FormulaC15H24BrNO3
Molecular Weight346.27 g/mol
Exact Mass345.09
IUPAC Name4-[(3-bromo-4-ethoxy-5-methoxyphenyl)methylamino]-3-methylbutan-1-ol
SMILESCCOc1c(Br)cc(CNCC(C)CCO)cc1OC
InChIInChI=1S/C15H24BrNO3/c1-4-20-15-13(16)7-12(8-14(15)19-3)10-17-9-11(2)5-6-18/h7-8,11,17-18H,4-6,9-10H2,1-3H3
InChIKeyGUHFRRHILXMRJK-UHFFFAOYSA-N
XLogP2.96
TPSA50.72 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.27
LogP ≤ 52.96
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

N-[(3-bromo-4-ethoxy-5-methoxyphenyl)methyl]-2-methyl-3-(2-methylimidazol-1-yl)propan-1-amine
CID 119122434
3-[(3-bromo-4-ethoxy-5-methoxyphenyl)methylamino]-2-methylbutan-1-ol
CID 111448708
4-[(3-bromo-4-ethoxy-5-methoxyphenyl)methylamino]-1-methoxybutan-2-ol
CID 103876432
N-[(3-bromo-4-ethoxy-5-methoxyphenyl)methyl]-3-methylbutan-2-amine
CID 43406310
(2S)-2-[(3-bromo-4-ethoxy-5-methoxyphenyl)methylamino]butan-1-ol
CID 40726286
N-[(3-bromo-4-ethoxy-5-methoxyphenyl)methyl]but-2-yn-1-amine
CID 115866429
2-[(3-bromo-4-ethoxy-5-methoxyphenyl)methylamino]butan-1-ol;hydrochloride
CID 17292090
N-[(3-bromo-4-ethoxy-5-methoxyphenyl)methyl]prop-2-en-1-amine;hydrochloride
CID 17291767
N-[(3-bromo-4-ethoxy-5-methoxyphenyl)methyl]pentan-1-amine;hydrochloride
CID 17292240
2-[2-bromo-6-methoxy-4-(propylaminomethyl)phenoxy]ethanol
CID 43622374
N-[[3-bromo-5-methoxy-4-(3-methylbut-2-enoxy)phenyl]methyl]-2-methylpropan-1-amine
CID 63487203
N-[(3-bromo-4-ethoxy-5-methoxyphenyl)methyl]-2,2,3,3-tetrafluoropropan-1-amine
CID 103529678

Frequently Asked Questions

What is the IUPAC name of 4-[(3-bromo-4-ethoxy-5-methoxyphenyl)methylamino]-3-methylbutan-1-ol?
The IUPAC name of 4-[(3-bromo-4-ethoxy-5-methoxyphenyl)methylamino]-3-methylbutan-1-ol (CID 66091055) is 4-[(3-bromo-4-ethoxy-5-methoxyphenyl)methylamino]-3-methylbutan-1-ol.
What is the SMILES notation for 4-[(3-bromo-4-ethoxy-5-methoxyphenyl)methylamino]-3-methylbutan-1-ol?
The canonical SMILES for 4-[(3-bromo-4-ethoxy-5-methoxyphenyl)methylamino]-3-methylbutan-1-ol is CCOc1c(Br)cc(CNCC(C)CCO)cc1OC.
What is the InChIKey of 4-[(3-bromo-4-ethoxy-5-methoxyphenyl)methylamino]-3-methylbutan-1-ol?
The InChIKey is GUHFRRHILXMRJK-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H24BrNO3/c1-4-20-15-13(16)7-12(8-14(15)19-3)10-17-9-11(2)5-6-18/h7-8,11,17-18H,4-6,9-10H2,1-3H3.
What are the key properties of 4-[(3-bromo-4-ethoxy-5-methoxyphenyl)methylamino]-3-methylbutan-1-ol?
4-[(3-bromo-4-ethoxy-5-methoxyphenyl)methylamino]-3-methylbutan-1-ol has a molecular weight of 346.27 g/mol, XLogP of 2.96, 9 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(3-bromo-4-ethoxy-5-methoxyphenyl)methylamino]-3-methylbutan-1-ol is sourced from PubChem (CID 66091055), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).