2-(1,4-diazepan-1-yl)-2-pyridin-4-ylpropan-1-ol

C13H21N3O — CID 61047834

IUPAC2-(1,4-diazepan-1-yl)-2-pyridin-4-ylpropan-1-ol
SMILESCC(CO)(c1ccncc1)N1CCCNCC1
InChIInChI=1S/C13H21N3O/c1-13(11-17,12-3-6-15-7-4-12)16-9-2-5-14-8-10-16/h3-4,6-7,14,17H,2,5,8-11H2,1H3
InChIKeyFFBZDNYOBHDTNJ-UHFFFAOYSA-N
MW235.33 g/mol
LogP0.58
Rot. Bonds3

About 2-(1,4-diazepan-1-yl)-2-pyridin-4-ylpropan-1-ol

2-(1,4-diazepan-1-yl)-2-pyridin-4-ylpropan-1-ol (PubChem CID 61047834) has the molecular formula C13H21N3O and a molecular weight of 235.33 g/mol. Its IUPAC name is 2-(1,4-diazepan-1-yl)-2-pyridin-4-ylpropan-1-ol.

Molecular Properties

Compound Name2-(1,4-diazepan-1-yl)-2-pyridin-4-ylpropan-1-ol
PubChem CID61047834
Molecular FormulaC13H21N3O
Molecular Weight235.33 g/mol
Exact Mass235.17
IUPAC Name2-(1,4-diazepan-1-yl)-2-pyridin-4-ylpropan-1-ol
SMILESCC(CO)(c1ccncc1)N1CCCNCC1
InChIInChI=1S/C13H21N3O/c1-13(11-17,12-3-6-15-7-4-12)16-9-2-5-14-8-10-16/h3-4,6-7,14,17H,2,5,8-11H2,1H3
InChIKeyFFBZDNYOBHDTNJ-UHFFFAOYSA-N
XLogP0.58
TPSA48.39 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500235.33
LogP ≤ 50.58
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

2-(1,4-diazepan-1-yl)-2-[4-(trifluoromethyl)phenyl]propan-1-ol
CID 61048628
2-(4-chlorophenyl)-2-(1,4-diazepan-1-yl)propan-1-ol
CID 61049034
2-(1,4-diazepan-1-yl)-2-(4-methylsulfanylphenyl)propan-1-ol
CID 61048838
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
2-piperazin-1-yl-2-[2-(trifluoromethyl)phenyl]propan-1-ol
CID 61054698
2-(2,3-dichlorophenyl)-2-piperazin-1-ylpropan-1-ol
CID 114079755
N-(3-methyl-3-piperazin-1-ylbutyl)pyridin-4-amine
CID 115255549
N-methyl-N-(2-methyl-2-piperazin-1-ylpropyl)pyridin-4-amine
CID 115255834
1-tert-butyl-1,4-diazepane;1-tert-butylpiperazine
CID 158347014
2-cyclopentyl-2-(1,4-diazepan-1-yl)propan-1-ol
CID 64757089

Frequently Asked Questions

What is the IUPAC name of 2-(1,4-diazepan-1-yl)-2-pyridin-4-ylpropan-1-ol?
The IUPAC name of 2-(1,4-diazepan-1-yl)-2-pyridin-4-ylpropan-1-ol (CID 61047834) is 2-(1,4-diazepan-1-yl)-2-pyridin-4-ylpropan-1-ol.
What is the SMILES notation for 2-(1,4-diazepan-1-yl)-2-pyridin-4-ylpropan-1-ol?
The canonical SMILES for 2-(1,4-diazepan-1-yl)-2-pyridin-4-ylpropan-1-ol is CC(CO)(c1ccncc1)N1CCCNCC1.
What is the InChIKey of 2-(1,4-diazepan-1-yl)-2-pyridin-4-ylpropan-1-ol?
The InChIKey is FFBZDNYOBHDTNJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H21N3O/c1-13(11-17,12-3-6-15-7-4-12)16-9-2-5-14-8-10-16/h3-4,6-7,14,17H,2,5,8-11H2,1H3.
What are the key properties of 2-(1,4-diazepan-1-yl)-2-pyridin-4-ylpropan-1-ol?
2-(1,4-diazepan-1-yl)-2-pyridin-4-ylpropan-1-ol has a molecular weight of 235.33 g/mol, XLogP of 0.58, 3 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-pyridin-4-ylpropan-1-ol is sourced from PubChem (CID 61047834), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).