1-[(3-bromo-5-methoxy-4-phenylmethoxyphenyl)methylamino]propan-2-ol

C18H22BrNO3 — CID 4716208

IUPAC1-[(3-bromo-5-methoxy-4-phenylmethoxyphenyl)methylamino]propan-2-ol
SMILESCOc1cc(CNCC(C)O)cc(Br)c1OCc1ccccc1
InChIInChI=1S/C18H22BrNO3/c1-13(21)10-20-11-15-8-16(19)18(17(9-15)22-2)23-12-14-6-4-3-5-7-14/h3-9,13,20-21H,10-12H2,1-2H3
InChIKeyAONOAGZFRXAGIU-UHFFFAOYSA-N
MW380.28 g/mol
LogP3.51
Rot. Bonds8

About 1-[(3-bromo-5-methoxy-4-phenylmethoxyphenyl)methylamino]propan-2-ol

1-[(3-bromo-5-methoxy-4-phenylmethoxyphenyl)methylamino]propan-2-ol (PubChem CID 4716208) has the molecular formula C18H22BrNO3 and a molecular weight of 380.28 g/mol. Its IUPAC name is 1-[(3-bromo-5-methoxy-4-phenylmethoxyphenyl)methylamino]propan-2-ol.

Molecular Properties

Compound Name1-[(3-bromo-5-methoxy-4-phenylmethoxyphenyl)methylamino]propan-2-ol
PubChem CID4716208
Molecular FormulaC18H22BrNO3
Molecular Weight380.28 g/mol
Exact Mass379.08
IUPAC Name1-[(3-bromo-5-methoxy-4-phenylmethoxyphenyl)methylamino]propan-2-ol
SMILESCOc1cc(CNCC(C)O)cc(Br)c1OCc1ccccc1
InChIInChI=1S/C18H22BrNO3/c1-13(21)10-20-11-15-8-16(19)18(17(9-15)22-2)23-12-14-6-4-3-5-7-14/h3-9,13,20-21H,10-12H2,1-2H3
InChIKeyAONOAGZFRXAGIU-UHFFFAOYSA-N
XLogP3.51
TPSA50.72 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.28
LogP ≤ 53.51
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

N-[(3-bromo-5-methoxy-4-phenylmethoxyphenyl)methyl]ethanamine
CID 4716491
1-[(3-chloro-5-methoxy-4-phenylmethoxyphenyl)methylamino]propan-2-ol
CID 4716264
1-[[3-bromo-4-[(2-chlorophenyl)methoxy]-5-methoxyphenyl]methylamino]propan-2-ol;hydrochloride
CID 17290404
(2S)-1-[[3-bromo-4-[(2,6-dichlorophenyl)methoxy]-5-methoxyphenyl]methylamino]propan-2-ol
CID 51996976
(2R)-1-[[3-bromo-4-[(3,4-dichlorophenyl)methoxy]-5-methoxyphenyl]methylamino]propan-2-ol
CID 29187953
1-[2-[[3-bromo-5-methoxy-4-(pyridin-3-ylmethoxy)phenyl]methylamino]ethylamino]propan-2-ol
CID 4724516
2-[[3-bromo-5-methoxy-4-[(4-methylphenyl)methoxy]phenyl]methylamino]-1-phenylethanol;hydrochloride
CID 17054533
1-[[4-(1,3-benzodioxol-5-ylmethoxy)-3-bromo-5-methoxyphenyl]methylamino]propan-2-ol
CID 17057232
(2S)-1-[[3-bromo-4-[(2-chloro-6-fluorophenyl)methoxy]-5-methoxyphenyl]methylamino]propan-2-ol
CID 51996984
(2R)-1-[(3-bromo-5-methoxy-4-propan-2-yloxyphenyl)methylamino]propan-2-ol
CID 51996876
(2R)-1-[[3-bromo-4-[(2-chloro-4-fluorophenyl)methoxy]-5-methoxyphenyl]methylamino]propan-2-ol
CID 51996982
(2R)-1-[[3-bromo-5-ethoxy-4-[(2-methylphenyl)methoxy]phenyl]methylamino]propan-2-ol
CID 51997132

Frequently Asked Questions

What is the IUPAC name of 1-[(3-bromo-5-methoxy-4-phenylmethoxyphenyl)methylamino]propan-2-ol?
The IUPAC name of 1-[(3-bromo-5-methoxy-4-phenylmethoxyphenyl)methylamino]propan-2-ol (CID 4716208) is 1-[(3-bromo-5-methoxy-4-phenylmethoxyphenyl)methylamino]propan-2-ol.
What is the SMILES notation for 1-[(3-bromo-5-methoxy-4-phenylmethoxyphenyl)methylamino]propan-2-ol?
The canonical SMILES for 1-[(3-bromo-5-methoxy-4-phenylmethoxyphenyl)methylamino]propan-2-ol is COc1cc(CNCC(C)O)cc(Br)c1OCc1ccccc1.
What is the InChIKey of 1-[(3-bromo-5-methoxy-4-phenylmethoxyphenyl)methylamino]propan-2-ol?
The InChIKey is AONOAGZFRXAGIU-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22BrNO3/c1-13(21)10-20-11-15-8-16(19)18(17(9-15)22-2)23-12-14-6-4-3-5-7-14/h3-9,13,20-21H,10-12H2,1-2H3.
What are the key properties of 1-[(3-bromo-5-methoxy-4-phenylmethoxyphenyl)methylamino]propan-2-ol?
1-[(3-bromo-5-methoxy-4-phenylmethoxyphenyl)methylamino]propan-2-ol has a molecular weight of 380.28 g/mol, XLogP of 3.51, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3-bromo-5-methoxy-4-phenylmethoxyphenyl)methylamino]propan-2-ol is sourced from PubChem (CID 4716208), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).