3-(azepan-1-yl)-1-(4-chloro-3-methylphenyl)propan-1-ol

C16H24ClNO — CID 82074595

IUPAC3-(azepan-1-yl)-1-(4-chloro-3-methylphenyl)propan-1-ol
SMILESCc1cc(C(O)CCN2CCCCCC2)ccc1Cl
InChIInChI=1S/C16H24ClNO/c1-13-12-14(6-7-15(13)17)16(19)8-11-18-9-4-2-3-5-10-18/h6-7,12,16,19H,2-5,8-11H2,1H3
InChIKeyCQQBEKLGDUTKNL-UHFFFAOYSA-N
MW281.83 g/mol
LogP3.95
Rot. Bonds4

About 3-(azepan-1-yl)-1-(4-chloro-3-methylphenyl)propan-1-ol

3-(azepan-1-yl)-1-(4-chloro-3-methylphenyl)propan-1-ol (PubChem CID 82074595) has the molecular formula C16H24ClNO and a molecular weight of 281.83 g/mol. Its IUPAC name is 3-(azepan-1-yl)-1-(4-chloro-3-methylphenyl)propan-1-ol.

Molecular Properties

Compound Name3-(azepan-1-yl)-1-(4-chloro-3-methylphenyl)propan-1-ol
PubChem CID82074595
Molecular FormulaC16H24ClNO
Molecular Weight281.83 g/mol
Exact Mass281.15
IUPAC Name3-(azepan-1-yl)-1-(4-chloro-3-methylphenyl)propan-1-ol
SMILESCc1cc(C(O)CCN2CCCCCC2)ccc1Cl
InChIInChI=1S/C16H24ClNO/c1-13-12-14(6-7-15(13)17)16(19)8-11-18-9-4-2-3-5-10-18/h6-7,12,16,19H,2-5,8-11H2,1H3
InChIKeyCQQBEKLGDUTKNL-UHFFFAOYSA-N
XLogP3.95
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 ≤ 53.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

3-(azepan-1-yl)-1-[4-[3-(azepan-1-yl)-1-hydroxypropyl]phenyl]propan-1-ol
CID 3774419
1-(4-chloro-3-methylphenyl)-3-(3,4-dihydro-1H-isoquinolin-2-yl)propan-1-ol
CID 82074589
(1S)-1-(3-fluoro-4-methylphenyl)-3-pyrrolidin-1-ylpropan-1-ol
CID 70250173
1-(4-chloro-3-methylphenyl)hexan-1-ol
CID 115784456
1-(4-methylsulfanylphenyl)-3-piperidin-1-ylpropan-1-ol
CID 82074348
1-(3,4-diethoxyphenyl)-3-pyrrolidin-1-ylpropan-1-ol
CID 82073667
1-(4-chloro-3-methylphenyl)nonan-1-ol
CID 115784046
3-(azepan-1-yl)-1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)propan-1-ol
CID 82105523
(1S)-2-amino-1-(4-chloro-3-methylphenyl)ethanol
CID 95944344
(1S)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-pyrrolidin-1-ylpropan-1-ol
CID 70227798
6-(1-hydroxy-3-piperidin-1-ylpropyl)-3-methyl-1,3-benzoxazol-2-one
CID 14751624
3-pyrrolidin-1-yl-1-(2,4,6-trimethylphenyl)propan-1-ol
CID 82073558

Frequently Asked Questions

What is the IUPAC name of 3-(azepan-1-yl)-1-(4-chloro-3-methylphenyl)propan-1-ol?
The IUPAC name of 3-(azepan-1-yl)-1-(4-chloro-3-methylphenyl)propan-1-ol (CID 82074595) is 3-(azepan-1-yl)-1-(4-chloro-3-methylphenyl)propan-1-ol.
What is the SMILES notation for 3-(azepan-1-yl)-1-(4-chloro-3-methylphenyl)propan-1-ol?
The canonical SMILES for 3-(azepan-1-yl)-1-(4-chloro-3-methylphenyl)propan-1-ol is Cc1cc(C(O)CCN2CCCCCC2)ccc1Cl.
What is the InChIKey of 3-(azepan-1-yl)-1-(4-chloro-3-methylphenyl)propan-1-ol?
The InChIKey is CQQBEKLGDUTKNL-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H24ClNO/c1-13-12-14(6-7-15(13)17)16(19)8-11-18-9-4-2-3-5-10-18/h6-7,12,16,19H,2-5,8-11H2,1H3.
What are the key properties of 3-(azepan-1-yl)-1-(4-chloro-3-methylphenyl)propan-1-ol?
3-(azepan-1-yl)-1-(4-chloro-3-methylphenyl)propan-1-ol has a molecular weight of 281.83 g/mol, XLogP of 3.95, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(azepan-1-yl)-1-(4-chloro-3-methylphenyl)propan-1-ol is sourced from PubChem (CID 82074595), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).