2-(1,4-diazepan-1-yl)-2-(4-methylsulfanylphenyl)propan-1-ol

C15H24N2OS — CID 61048838

IUPAC2-(1,4-diazepan-1-yl)-2-(4-methylsulfanylphenyl)propan-1-ol
SMILESCSc1ccc(C(C)(CO)N2CCCNCC2)cc1
InChIInChI=1S/C15H24N2OS/c1-15(12-18,17-10-3-8-16-9-11-17)13-4-6-14(19-2)7-5-13/h4-7,16,18H,3,8-12H2,1-2H3
InChIKeyWWTBNOFKHNYYNY-UHFFFAOYSA-N
MW280.44 g/mol
LogP1.91
Rot. Bonds4

About 2-(1,4-diazepan-1-yl)-2-(4-methylsulfanylphenyl)propan-1-ol

2-(1,4-diazepan-1-yl)-2-(4-methylsulfanylphenyl)propan-1-ol (PubChem CID 61048838) has the molecular formula C15H24N2OS and a molecular weight of 280.44 g/mol. Its IUPAC name is 2-(1,4-diazepan-1-yl)-2-(4-methylsulfanylphenyl)propan-1-ol.

Molecular Properties

Compound Name2-(1,4-diazepan-1-yl)-2-(4-methylsulfanylphenyl)propan-1-ol
PubChem CID61048838
Molecular FormulaC15H24N2OS
Molecular Weight280.44 g/mol
Exact Mass280.16
IUPAC Name2-(1,4-diazepan-1-yl)-2-(4-methylsulfanylphenyl)propan-1-ol
SMILESCSc1ccc(C(C)(CO)N2CCCNCC2)cc1
InChIInChI=1S/C15H24N2OS/c1-15(12-18,17-10-3-8-16-9-11-17)13-4-6-14(19-2)7-5-13/h4-7,16,18H,3,8-12H2,1-2H3
InChIKeyWWTBNOFKHNYYNY-UHFFFAOYSA-N
XLogP1.91
TPSA35.50 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.44
LogP ≤ 51.91
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

2-(4-chlorophenyl)-2-(1,4-diazepan-1-yl)propan-1-ol
CID 61049034
2-(1,4-diazepan-1-yl)-2-[4-(trifluoromethyl)phenyl]propan-1-ol
CID 61048628
2-(1,4-diazepan-1-yl)-2-pyridin-4-ylpropan-1-ol
CID 61047834
2-piperazin-1-yl-2-pyridin-3-ylpropan-1-ol
CID 61053881
2-(1,4-diazepan-1-yl)-2-(3-methylpyrazin-2-yl)propan-1-ol
CID 114080466
2-(2,5-dimethylphenyl)-2-piperazin-1-ylpropan-1-ol
CID 61055498
1-[(4-methylsulfanylphenyl)methyl]-1,4-diazepane;hydrochloride
CID 119906325
2-piperazin-1-yl-2-[2-(trifluoromethyl)phenyl]propan-1-ol
CID 61054698
2-(1,4-diazepan-1-yl)-2-(2,5-difluorophenyl)propanoic acid
CID 60994245
1-[2-(4-ethylsulfanylphenyl)propan-2-yl]piperazine
CID 82501523
2-(4-methylsulfanylphenyl)-2-pyrrolidin-1-ylpropanoic acid
CID 43803548
(3R)-2,2-difluoro-3-(4-methylsulfanylphenyl)-3-piperazin-1-ylpropan-1-ol;hydrochloride
CID 171181034

Frequently Asked Questions

What is the IUPAC name of 2-(1,4-diazepan-1-yl)-2-(4-methylsulfanylphenyl)propan-1-ol?
The IUPAC name of 2-(1,4-diazepan-1-yl)-2-(4-methylsulfanylphenyl)propan-1-ol (CID 61048838) is 2-(1,4-diazepan-1-yl)-2-(4-methylsulfanylphenyl)propan-1-ol.
What is the SMILES notation for 2-(1,4-diazepan-1-yl)-2-(4-methylsulfanylphenyl)propan-1-ol?
The canonical SMILES for 2-(1,4-diazepan-1-yl)-2-(4-methylsulfanylphenyl)propan-1-ol is CSc1ccc(C(C)(CO)N2CCCNCC2)cc1.
What is the InChIKey of 2-(1,4-diazepan-1-yl)-2-(4-methylsulfanylphenyl)propan-1-ol?
The InChIKey is WWTBNOFKHNYYNY-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H24N2OS/c1-15(12-18,17-10-3-8-16-9-11-17)13-4-6-14(19-2)7-5-13/h4-7,16,18H,3,8-12H2,1-2H3.
What are the key properties of 2-(1,4-diazepan-1-yl)-2-(4-methylsulfanylphenyl)propan-1-ol?
2-(1,4-diazepan-1-yl)-2-(4-methylsulfanylphenyl)propan-1-ol has a molecular weight of 280.44 g/mol, XLogP of 1.91, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1,4-diazepan-1-yl)-2-(4-methylsulfanylphenyl)propan-1-ol is sourced from PubChem (CID 61048838), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).