4-[(3-bromophenyl)methyl]-1-propylazepan-4-ol

C16H24BrNO — CID 65078059

IUPAC4-[(3-bromophenyl)methyl]-1-propylazepan-4-ol
SMILESCCCN1CCCC(O)(Cc2cccc(Br)c2)CC1
InChIInChI=1S/C16H24BrNO/c1-2-9-18-10-4-7-16(19,8-11-18)13-14-5-3-6-15(17)12-14/h3,5-6,12,19H,2,4,7-11,13H2,1H3
InChIKeyYEPPFJLOHZVRKH-UHFFFAOYSA-N
MW326.28 g/mol
LogP3.62
Rot. Bonds4

About 4-[(3-bromophenyl)methyl]-1-propylazepan-4-ol

4-[(3-bromophenyl)methyl]-1-propylazepan-4-ol (PubChem CID 65078059) has the molecular formula C16H24BrNO and a molecular weight of 326.28 g/mol. Its IUPAC name is 4-[(3-bromophenyl)methyl]-1-propylazepan-4-ol.

Molecular Properties

Compound Name4-[(3-bromophenyl)methyl]-1-propylazepan-4-ol
PubChem CID65078059
Molecular FormulaC16H24BrNO
Molecular Weight326.28 g/mol
Exact Mass325.10
IUPAC Name4-[(3-bromophenyl)methyl]-1-propylazepan-4-ol
SMILESCCCN1CCCC(O)(Cc2cccc(Br)c2)CC1
InChIInChI=1S/C16H24BrNO/c1-2-9-18-10-4-7-16(19,8-11-18)13-14-5-3-6-15(17)12-14/h3,5-6,12,19H,2,4,7-11,13H2,1H3
InChIKeyYEPPFJLOHZVRKH-UHFFFAOYSA-N
XLogP3.62
TPSA23.47 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.28
LogP ≤ 53.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 4-[(3-bromophenyl)methyl]-1-propylazepan-4-ol?
The IUPAC name of 4-[(3-bromophenyl)methyl]-1-propylazepan-4-ol (CID 65078059) is 4-[(3-bromophenyl)methyl]-1-propylazepan-4-ol.
What is the SMILES notation for 4-[(3-bromophenyl)methyl]-1-propylazepan-4-ol?
The canonical SMILES for 4-[(3-bromophenyl)methyl]-1-propylazepan-4-ol is CCCN1CCCC(O)(Cc2cccc(Br)c2)CC1.
What is the InChIKey of 4-[(3-bromophenyl)methyl]-1-propylazepan-4-ol?
The InChIKey is YEPPFJLOHZVRKH-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H24BrNO/c1-2-9-18-10-4-7-16(19,8-11-18)13-14-5-3-6-15(17)12-14/h3,5-6,12,19H,2,4,7-11,13H2,1H3.
What are the key properties of 4-[(3-bromophenyl)methyl]-1-propylazepan-4-ol?
4-[(3-bromophenyl)methyl]-1-propylazepan-4-ol has a molecular weight of 326.28 g/mol, XLogP of 3.62, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(3-bromophenyl)methyl]-1-propylazepan-4-ol is sourced from PubChem (CID 65078059), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).