4-[(2-bromophenyl)methyl]-1-ethylazepan-4-ol

C15H22BrNO — CID 65077702

IUPAC4-[(2-bromophenyl)methyl]-1-ethylazepan-4-ol
SMILESCCN1CCCC(O)(Cc2ccccc2Br)CC1
InChIInChI=1S/C15H22BrNO/c1-2-17-10-5-8-15(18,9-11-17)12-13-6-3-4-7-14(13)16/h3-4,6-7,18H,2,5,8-12H2,1H3
InChIKeyCSHYLZVUADQYHE-UHFFFAOYSA-N
MW312.25 g/mol
LogP3.23
Rot. Bonds3

About 4-[(2-bromophenyl)methyl]-1-ethylazepan-4-ol

4-[(2-bromophenyl)methyl]-1-ethylazepan-4-ol (PubChem CID 65077702) has the molecular formula C15H22BrNO and a molecular weight of 312.25 g/mol. Its IUPAC name is 4-[(2-bromophenyl)methyl]-1-ethylazepan-4-ol.

Molecular Properties

Compound Name4-[(2-bromophenyl)methyl]-1-ethylazepan-4-ol
PubChem CID65077702
Molecular FormulaC15H22BrNO
Molecular Weight312.25 g/mol
Exact Mass311.09
IUPAC Name4-[(2-bromophenyl)methyl]-1-ethylazepan-4-ol
SMILESCCN1CCCC(O)(Cc2ccccc2Br)CC1
InChIInChI=1S/C15H22BrNO/c1-2-17-10-5-8-15(18,9-11-17)12-13-6-3-4-7-14(13)16/h3-4,6-7,18H,2,5,8-12H2,1H3
InChIKeyCSHYLZVUADQYHE-UHFFFAOYSA-N
XLogP3.23
TPSA23.47 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.25
LogP ≤ 53.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 4-[(2-bromophenyl)methyl]-1-ethylazepan-4-ol?
The IUPAC name of 4-[(2-bromophenyl)methyl]-1-ethylazepan-4-ol (CID 65077702) is 4-[(2-bromophenyl)methyl]-1-ethylazepan-4-ol.
What is the SMILES notation for 4-[(2-bromophenyl)methyl]-1-ethylazepan-4-ol?
The canonical SMILES for 4-[(2-bromophenyl)methyl]-1-ethylazepan-4-ol is CCN1CCCC(O)(Cc2ccccc2Br)CC1.
What is the InChIKey of 4-[(2-bromophenyl)methyl]-1-ethylazepan-4-ol?
The InChIKey is CSHYLZVUADQYHE-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H22BrNO/c1-2-17-10-5-8-15(18,9-11-17)12-13-6-3-4-7-14(13)16/h3-4,6-7,18H,2,5,8-12H2,1H3.
What are the key properties of 4-[(2-bromophenyl)methyl]-1-ethylazepan-4-ol?
4-[(2-bromophenyl)methyl]-1-ethylazepan-4-ol has a molecular weight of 312.25 g/mol, XLogP of 3.23, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(2-bromophenyl)methyl]-1-ethylazepan-4-ol is sourced from PubChem (CID 65077702), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).