4-[(4-hydroxy-4-methylazepan-1-yl)methyl]benzonitrile

C15H20N2O — CID 107404533

IUPAC4-[(4-hydroxy-4-methylazepan-1-yl)methyl]benzonitrile
SMILESCC1(O)CCCN(Cc2ccc(C#N)cc2)CC1
InChIInChI=1S/C15H20N2O/c1-15(18)7-2-9-17(10-8-15)12-14-5-3-13(11-16)4-6-14/h3-6,18H,2,7-10,12H2,1H3
InChIKeyHHWUJLQIFAYZQQ-UHFFFAOYSA-N
MW244.34 g/mol
LogP2.30
Rot. Bonds2

About 4-[(4-hydroxy-4-methylazepan-1-yl)methyl]benzonitrile

4-[(4-hydroxy-4-methylazepan-1-yl)methyl]benzonitrile (PubChem CID 107404533) has the molecular formula C15H20N2O and a molecular weight of 244.34 g/mol. Its IUPAC name is 4-[(4-hydroxy-4-methylazepan-1-yl)methyl]benzonitrile.

Molecular Properties

Compound Name4-[(4-hydroxy-4-methylazepan-1-yl)methyl]benzonitrile
PubChem CID107404533
Molecular FormulaC15H20N2O
Molecular Weight244.34 g/mol
Exact Mass244.16
IUPAC Name4-[(4-hydroxy-4-methylazepan-1-yl)methyl]benzonitrile
SMILESCC1(O)CCCN(Cc2ccc(C#N)cc2)CC1
InChIInChI=1S/C15H20N2O/c1-15(18)7-2-9-17(10-8-15)12-14-5-3-13(11-16)4-6-14/h3-6,18H,2,7-10,12H2,1H3
InChIKeyHHWUJLQIFAYZQQ-UHFFFAOYSA-N
XLogP2.30
TPSA47.26 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500244.34
LogP ≤ 52.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

4-[2-(4-hydroxy-4-methylazepan-1-yl)ethoxy]benzonitrile
CID 107404531
4-[(4-hydroxy-4-methyl-3-pyrrolidin-1-ylpiperidin-1-yl)methyl]benzonitrile
CID 156601738
3-[(3-hydroxy-3-methylpiperidin-1-yl)methyl]benzonitrile
CID 113343968
1-[(4-cyanophenyl)methyl]-3-hydroxypiperidine-3-carboxamide
CID 128964591
1-benzyl-4-methylpiperidin-4-ol
CID 10845913
4-[(9-acetyl-2,9-diazaspiro[5.5]undecan-2-yl)methyl]benzonitrile
CID 3233592
4-[[4-(2-methylsulfanylpropanoyl)-1,4-diazepan-1-yl]methyl]benzonitrile
CID 56812769
4-[2-(3-hydroxy-3-methylpiperidin-1-yl)-2-oxoethyl]benzonitrile
CID 115874899
4-methyl-1-[[4-(trifluoromethyl)phenyl]methyl]piperidin-4-ol
CID 80702504
4-[(13-methyl-14-oxo-4-oxa-8,13-diazadispiro[2.1.65.33]tetradecan-8-yl)methyl]benzonitrile
CID 129070051
N'-hydroxy-4-[(4-hydroxy-4-methylpiperidin-1-yl)methyl]benzenecarboximidamide
CID 81115655
1-[(3-amino-4-methoxyphenyl)methyl]-4-methylazepan-4-ol
CID 107403894

Frequently Asked Questions

What is the IUPAC name of 4-[(4-hydroxy-4-methylazepan-1-yl)methyl]benzonitrile?
The IUPAC name of 4-[(4-hydroxy-4-methylazepan-1-yl)methyl]benzonitrile (CID 107404533) is 4-[(4-hydroxy-4-methylazepan-1-yl)methyl]benzonitrile.
What is the SMILES notation for 4-[(4-hydroxy-4-methylazepan-1-yl)methyl]benzonitrile?
The canonical SMILES for 4-[(4-hydroxy-4-methylazepan-1-yl)methyl]benzonitrile is CC1(O)CCCN(Cc2ccc(C#N)cc2)CC1.
What is the InChIKey of 4-[(4-hydroxy-4-methylazepan-1-yl)methyl]benzonitrile?
The InChIKey is HHWUJLQIFAYZQQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20N2O/c1-15(18)7-2-9-17(10-8-15)12-14-5-3-13(11-16)4-6-14/h3-6,18H,2,7-10,12H2,1H3.
What are the key properties of 4-[(4-hydroxy-4-methylazepan-1-yl)methyl]benzonitrile?
4-[(4-hydroxy-4-methylazepan-1-yl)methyl]benzonitrile has a molecular weight of 244.34 g/mol, XLogP of 2.30, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(4-hydroxy-4-methylazepan-1-yl)methyl]benzonitrile is sourced from PubChem (CID 107404533), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).