4-[(2-bromo-5-methoxyphenyl)methyl]-1-propan-2-ylazepan-4-ol

C17H26BrNO2 — CID 65328049

IUPAC4-[(2-bromo-5-methoxyphenyl)methyl]-1-propan-2-ylazepan-4-ol
SMILESCOc1ccc(Br)c(CC2(O)CCCN(C(C)C)CC2)c1
InChIInChI=1S/C17H26BrNO2/c1-13(2)19-9-4-7-17(20,8-10-19)12-14-11-15(21-3)5-6-16(14)18/h5-6,11,13,20H,4,7-10,12H2,1-3H3
InChIKeyOIPTYTCSCHIPIJ-UHFFFAOYSA-N
MW356.30 g/mol
LogP3.63
Rot. Bonds4

About 4-[(2-bromo-5-methoxyphenyl)methyl]-1-propan-2-ylazepan-4-ol

4-[(2-bromo-5-methoxyphenyl)methyl]-1-propan-2-ylazepan-4-ol (PubChem CID 65328049) has the molecular formula C17H26BrNO2 and a molecular weight of 356.30 g/mol. Its IUPAC name is 4-[(2-bromo-5-methoxyphenyl)methyl]-1-propan-2-ylazepan-4-ol.

Molecular Properties

Compound Name4-[(2-bromo-5-methoxyphenyl)methyl]-1-propan-2-ylazepan-4-ol
PubChem CID65328049
Molecular FormulaC17H26BrNO2
Molecular Weight356.30 g/mol
Exact Mass355.11
IUPAC Name4-[(2-bromo-5-methoxyphenyl)methyl]-1-propan-2-ylazepan-4-ol
SMILESCOc1ccc(Br)c(CC2(O)CCCN(C(C)C)CC2)c1
InChIInChI=1S/C17H26BrNO2/c1-13(2)19-9-4-7-17(20,8-10-19)12-14-11-15(21-3)5-6-16(14)18/h5-6,11,13,20H,4,7-10,12H2,1-3H3
InChIKeyOIPTYTCSCHIPIJ-UHFFFAOYSA-N
XLogP3.63
TPSA32.70 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.30
LogP ≤ 53.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

4-[(2-bromo-5-methoxyphenyl)methyl]-1-ethylpiperidin-4-ol
CID 65327796
3-[(2-bromo-5-methoxyphenyl)methyl]-1-methylpyrrolidin-3-ol
CID 65327604
3-amino-1-[(2-bromo-5-methoxyphenyl)methyl]cyclopentan-1-ol
CID 80561589
3-[(2-bromo-5-methoxyphenyl)methyl]-1,5-dimethylpyrrolidin-3-ol
CID 81467434
N-[[1-[(2-bromo-5-methoxyphenyl)methyl]cyclopropyl]methyl]propan-2-amine
CID 66026670
2-(2-bromo-5-methoxyphenyl)-1-(1-hydroxycyclohexyl)ethanone
CID 103449739
1-(2-bromo-5-methoxyphenyl)-3-methylbutan-2-one
CID 65327428
1-[[(2-bromo-5-methoxyphenyl)methylamino]methyl]cycloheptan-1-ol
CID 60969780
1-propan-2-yl-4-(thiophen-3-ylmethyl)azepan-4-ol
CID 65151349
1-[[2-(difluoromethyl)-5-methoxyphenyl]methyl]cyclopropan-1-ol
CID 117328612
4-[(5-bromothiophen-2-yl)methyl]-1-propan-2-ylpiperidin-4-ol
CID 65146378
1-[(2-amino-4-methoxyphenyl)methyl]cyclohexan-1-ol
CID 141095478

Frequently Asked Questions

What is the IUPAC name of 4-[(2-bromo-5-methoxyphenyl)methyl]-1-propan-2-ylazepan-4-ol?
The IUPAC name of 4-[(2-bromo-5-methoxyphenyl)methyl]-1-propan-2-ylazepan-4-ol (CID 65328049) is 4-[(2-bromo-5-methoxyphenyl)methyl]-1-propan-2-ylazepan-4-ol.
What is the SMILES notation for 4-[(2-bromo-5-methoxyphenyl)methyl]-1-propan-2-ylazepan-4-ol?
The canonical SMILES for 4-[(2-bromo-5-methoxyphenyl)methyl]-1-propan-2-ylazepan-4-ol is COc1ccc(Br)c(CC2(O)CCCN(C(C)C)CC2)c1.
What is the InChIKey of 4-[(2-bromo-5-methoxyphenyl)methyl]-1-propan-2-ylazepan-4-ol?
The InChIKey is OIPTYTCSCHIPIJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H26BrNO2/c1-13(2)19-9-4-7-17(20,8-10-19)12-14-11-15(21-3)5-6-16(14)18/h5-6,11,13,20H,4,7-10,12H2,1-3H3.
What are the key properties of 4-[(2-bromo-5-methoxyphenyl)methyl]-1-propan-2-ylazepan-4-ol?
4-[(2-bromo-5-methoxyphenyl)methyl]-1-propan-2-ylazepan-4-ol has a molecular weight of 356.30 g/mol, XLogP of 3.63, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(2-bromo-5-methoxyphenyl)methyl]-1-propan-2-ylazepan-4-ol is sourced from PubChem (CID 65328049), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).