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

C16H24ClNO — CID 65077956

IUPAC4-[(3-chlorophenyl)methyl]-1-propylazepan-4-ol
SMILESCCCN1CCCC(O)(Cc2cccc(Cl)c2)CC1
InChIInChI=1S/C16H24ClNO/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
InChIKeyGMXNSEOBJGUZKI-UHFFFAOYSA-N
MW281.83 g/mol
LogP3.51
Rot. Bonds4

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

4-[(3-chlorophenyl)methyl]-1-propylazepan-4-ol (PubChem CID 65077956) has the molecular formula C16H24ClNO and a molecular weight of 281.83 g/mol. Its IUPAC name is 4-[(3-chlorophenyl)methyl]-1-propylazepan-4-ol.

Molecular Properties

Compound Name4-[(3-chlorophenyl)methyl]-1-propylazepan-4-ol
PubChem CID65077956
Molecular FormulaC16H24ClNO
Molecular Weight281.83 g/mol
Exact Mass281.15
IUPAC Name4-[(3-chlorophenyl)methyl]-1-propylazepan-4-ol
SMILESCCCN1CCCC(O)(Cc2cccc(Cl)c2)CC1
InChIInChI=1S/C16H24ClNO/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
InChIKeyGMXNSEOBJGUZKI-UHFFFAOYSA-N
XLogP3.51
TPSA23.47 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.83
LogP ≤ 53.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 4-[(3-chlorophenyl)methyl]-1-propylazepan-4-ol?
The IUPAC name of 4-[(3-chlorophenyl)methyl]-1-propylazepan-4-ol (CID 65077956) is 4-[(3-chlorophenyl)methyl]-1-propylazepan-4-ol.
What is the SMILES notation for 4-[(3-chlorophenyl)methyl]-1-propylazepan-4-ol?
The canonical SMILES for 4-[(3-chlorophenyl)methyl]-1-propylazepan-4-ol is CCCN1CCCC(O)(Cc2cccc(Cl)c2)CC1.
What is the InChIKey of 4-[(3-chlorophenyl)methyl]-1-propylazepan-4-ol?
The InChIKey is GMXNSEOBJGUZKI-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H24ClNO/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-chlorophenyl)methyl]-1-propylazepan-4-ol?
4-[(3-chlorophenyl)methyl]-1-propylazepan-4-ol has a molecular weight of 281.83 g/mol, XLogP of 3.51, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(3-chlorophenyl)methyl]-1-propylazepan-4-ol is sourced from PubChem (CID 65077956), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).