4-[4-(2-hydroxyethyl)-1,4-diazepan-1-yl]-2-methylbenzonitrile

C15H21N3O — CID 81276553

IUPAC4-[4-(2-hydroxyethyl)-1,4-diazepan-1-yl]-2-methylbenzonitrile
SMILESCc1cc(N2CCCN(CCO)CC2)ccc1C#N
InChIInChI=1S/C15H21N3O/c1-13-11-15(4-3-14(13)12-16)18-6-2-5-17(7-8-18)9-10-19/h3-4,11,19H,2,5-10H2,1H3
InChIKeyNIKOOVGRVAVWFD-UHFFFAOYSA-N
MW259.35 g/mol
LogP1.37
Rot. Bonds3

About 4-[4-(2-hydroxyethyl)-1,4-diazepan-1-yl]-2-methylbenzonitrile

4-[4-(2-hydroxyethyl)-1,4-diazepan-1-yl]-2-methylbenzonitrile (PubChem CID 81276553) has the molecular formula C15H21N3O and a molecular weight of 259.35 g/mol. Its IUPAC name is 4-[4-(2-hydroxyethyl)-1,4-diazepan-1-yl]-2-methylbenzonitrile.

Molecular Properties

Compound Name4-[4-(2-hydroxyethyl)-1,4-diazepan-1-yl]-2-methylbenzonitrile
PubChem CID81276553
Molecular FormulaC15H21N3O
Molecular Weight259.35 g/mol
Exact Mass259.17
IUPAC Name4-[4-(2-hydroxyethyl)-1,4-diazepan-1-yl]-2-methylbenzonitrile
SMILESCc1cc(N2CCCN(CCO)CC2)ccc1C#N
InChIInChI=1S/C15H21N3O/c1-13-11-15(4-3-14(13)12-16)18-6-2-5-17(7-8-18)9-10-19/h3-4,11,19H,2,5-10H2,1H3
InChIKeyNIKOOVGRVAVWFD-UHFFFAOYSA-N
XLogP1.37
TPSA50.50 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500259.35
LogP ≤ 51.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-bromo-4-[4-(2-hydroxyethyl)-1,4-diazepan-1-yl]benzonitrile
CID 107276841
4-(azetidin-1-yl)-2-methylbenzonitrile
CID 126980528
4-(azocan-1-yl)-2-methylbenzonitrile
CID 79019375
2-[4-(3-amino-4-methylphenyl)-1,4-diazepan-1-yl]ethanol
CID 107213976
4-[4-(2-hydroxyethyl)piperazin-1-yl]-2-(trifluoromethyl)benzonitrile
CID 43592139
2-methyl-4-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]benzonitrile
CID 81281681
4-[4-(2-hydroxyethyl)-1,4-diazepan-1-yl]pyridine-2-carbonitrile
CID 55205409
2-methyl-4-(4-propylazepan-1-yl)benzonitrile
CID 81282500
2-(benzhydrylamino)-4-[4-(2-hydroxyethyl)piperazin-1-yl]benzonitrile
CID 134588910
2-methyl-4-(4-oxopiperidin-1-yl)benzonitrile
CID 79019443
4-[4-(1-cyanoethyl)piperazin-1-yl]-2-methylbenzonitrile
CID 81273412
(1S)-1-[4-[4-(2-hydroxyethyl)-1,4-diazepan-1-yl]phenyl]ethanol
CID 107223590

Frequently Asked Questions

What is the IUPAC name of 4-[4-(2-hydroxyethyl)-1,4-diazepan-1-yl]-2-methylbenzonitrile?
The IUPAC name of 4-[4-(2-hydroxyethyl)-1,4-diazepan-1-yl]-2-methylbenzonitrile (CID 81276553) is 4-[4-(2-hydroxyethyl)-1,4-diazepan-1-yl]-2-methylbenzonitrile.
What is the SMILES notation for 4-[4-(2-hydroxyethyl)-1,4-diazepan-1-yl]-2-methylbenzonitrile?
The canonical SMILES for 4-[4-(2-hydroxyethyl)-1,4-diazepan-1-yl]-2-methylbenzonitrile is Cc1cc(N2CCCN(CCO)CC2)ccc1C#N.
What is the InChIKey of 4-[4-(2-hydroxyethyl)-1,4-diazepan-1-yl]-2-methylbenzonitrile?
The InChIKey is NIKOOVGRVAVWFD-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21N3O/c1-13-11-15(4-3-14(13)12-16)18-6-2-5-17(7-8-18)9-10-19/h3-4,11,19H,2,5-10H2,1H3.
What are the key properties of 4-[4-(2-hydroxyethyl)-1,4-diazepan-1-yl]-2-methylbenzonitrile?
4-[4-(2-hydroxyethyl)-1,4-diazepan-1-yl]-2-methylbenzonitrile has a molecular weight of 259.35 g/mol, XLogP of 1.37, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-(2-hydroxyethyl)-1,4-diazepan-1-yl]-2-methylbenzonitrile is sourced from PubChem (CID 81276553), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).