(4-chloro-2-hydroxyphenyl)-[4-(dimethylamino)azepan-1-yl]methanone

C15H21ClN2O2 — CID 56890134

IUPAC(4-chloro-2-hydroxyphenyl)-[4-(dimethylamino)azepan-1-yl]methanone
SMILESCN(C)C1CCCN(C(=O)c2ccc(Cl)cc2O)CC1
InChIInChI=1S/C15H21ClN2O2/c1-17(2)12-4-3-8-18(9-7-12)15(20)13-6-5-11(16)10-14(13)19/h5-6,10,12,19H,3-4,7-9H2,1-2H3
InChIKeyHPCYSALVGVKMGX-UHFFFAOYSA-N
MW296.80 g/mol
LogP2.60
Rot. Bonds2

About (4-chloro-2-hydroxyphenyl)-[4-(dimethylamino)azepan-1-yl]methanone

(4-chloro-2-hydroxyphenyl)-[4-(dimethylamino)azepan-1-yl]methanone (PubChem CID 56890134) has the molecular formula C15H21ClN2O2 and a molecular weight of 296.80 g/mol. Its IUPAC name is (4-chloro-2-hydroxyphenyl)-[4-(dimethylamino)azepan-1-yl]methanone.

Molecular Properties

Compound Name(4-chloro-2-hydroxyphenyl)-[4-(dimethylamino)azepan-1-yl]methanone
PubChem CID56890134
Molecular FormulaC15H21ClN2O2
Molecular Weight296.80 g/mol
Exact Mass296.13
IUPAC Name(4-chloro-2-hydroxyphenyl)-[4-(dimethylamino)azepan-1-yl]methanone
SMILESCN(C)C1CCCN(C(=O)c2ccc(Cl)cc2O)CC1
InChIInChI=1S/C15H21ClN2O2/c1-17(2)12-4-3-8-18(9-7-12)15(20)13-6-5-11(16)10-14(13)19/h5-6,10,12,19H,3-4,7-9H2,1-2H3
InChIKeyHPCYSALVGVKMGX-UHFFFAOYSA-N
XLogP2.60
TPSA43.78 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.80
LogP ≤ 52.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (4-chloro-2-hydroxyphenyl)-[4-(dimethylamino)azepan-1-yl]methanone?
The IUPAC name of (4-chloro-2-hydroxyphenyl)-[4-(dimethylamino)azepan-1-yl]methanone (CID 56890134) is (4-chloro-2-hydroxyphenyl)-[4-(dimethylamino)azepan-1-yl]methanone.
What is the SMILES notation for (4-chloro-2-hydroxyphenyl)-[4-(dimethylamino)azepan-1-yl]methanone?
The canonical SMILES for (4-chloro-2-hydroxyphenyl)-[4-(dimethylamino)azepan-1-yl]methanone is CN(C)C1CCCN(C(=O)c2ccc(Cl)cc2O)CC1.
What is the InChIKey of (4-chloro-2-hydroxyphenyl)-[4-(dimethylamino)azepan-1-yl]methanone?
The InChIKey is HPCYSALVGVKMGX-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21ClN2O2/c1-17(2)12-4-3-8-18(9-7-12)15(20)13-6-5-11(16)10-14(13)19/h5-6,10,12,19H,3-4,7-9H2,1-2H3.
What are the key properties of (4-chloro-2-hydroxyphenyl)-[4-(dimethylamino)azepan-1-yl]methanone?
(4-chloro-2-hydroxyphenyl)-[4-(dimethylamino)azepan-1-yl]methanone has a molecular weight of 296.80 g/mol, XLogP of 2.60, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4-chloro-2-hydroxyphenyl)-[4-(dimethylamino)azepan-1-yl]methanone is sourced from PubChem (CID 56890134), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).