5-chloro-2-[[1-(2-hydroxyethyl)cyclobutyl]methylamino]benzonitrile

C14H17ClN2O — CID 133376054

IUPAC5-chloro-2-[[1-(2-hydroxyethyl)cyclobutyl]methylamino]benzonitrile
SMILESN#Cc1cc(Cl)ccc1NCC1(CCO)CCC1
InChIInChI=1S/C14H17ClN2O/c15-12-2-3-13(11(8-12)9-16)17-10-14(6-7-18)4-1-5-14/h2-3,8,17-18H,1,4-7,10H2
InChIKeyQEMHHYWABMHHMR-UHFFFAOYSA-N
MW264.76 g/mol
LogP3.18
Rot. Bonds5

About 5-chloro-2-[[1-(2-hydroxyethyl)cyclobutyl]methylamino]benzonitrile

5-chloro-2-[[1-(2-hydroxyethyl)cyclobutyl]methylamino]benzonitrile (PubChem CID 133376054) has the molecular formula C14H17ClN2O and a molecular weight of 264.76 g/mol. Its IUPAC name is 5-chloro-2-[[1-(2-hydroxyethyl)cyclobutyl]methylamino]benzonitrile.

Molecular Properties

Compound Name5-chloro-2-[[1-(2-hydroxyethyl)cyclobutyl]methylamino]benzonitrile
PubChem CID133376054
Molecular FormulaC14H17ClN2O
Molecular Weight264.76 g/mol
Exact Mass264.10
IUPAC Name5-chloro-2-[[1-(2-hydroxyethyl)cyclobutyl]methylamino]benzonitrile
SMILESN#Cc1cc(Cl)ccc1NCC1(CCO)CCC1
InChIInChI=1S/C14H17ClN2O/c15-12-2-3-13(11(8-12)9-16)17-10-14(6-7-18)4-1-5-14/h2-3,8,17-18H,1,4-7,10H2
InChIKeyQEMHHYWABMHHMR-UHFFFAOYSA-N
XLogP3.18
TPSA56.05 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500264.76
LogP ≤ 53.18
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

5-chloro-2-[[1-(hydroxymethyl)cyclohexyl]methylamino]benzonitrile
CID 112697546
2-[[1-(2-hydroxyethyl)cyclobutyl]methylamino]-5-(trifluoromethyl)benzonitrile
CID 133375968
5-fluoro-2-[[4-(2-hydroxyethyl)oxan-4-yl]methylamino]benzonitrile
CID 71866561
1-[(4-chloro-2-cyanoanilino)methyl]cyclohexane-1-carboxylic acid
CID 115436174
4-chloro-2-[(1-hydroxycyclobutyl)methylamino]benzonitrile
CID 115669087
2-[[1-(hydroxymethyl)cyclohexyl]methylamino]-5-methylbenzonitrile
CID 107927763
5-fluoro-2-[[1-(hydroxymethyl)cyclopropyl]methylamino]benzonitrile
CID 79479526
4-[[1-(2-hydroxyethyl)cyclobutyl]methylamino]quinoline-2-carbonitrile
CID 133376100
4-amino-3-[[1-(2-hydroxyethyl)cyclopropyl]methylamino]benzonitrile
CID 114755919
5-chloro-2-(2-hydroxypropylamino)benzonitrile
CID 62493477
3-chloro-2-[[4-(2-hydroxyethyl)oxan-4-yl]methylamino]benzonitrile
CID 71866560
5-chloro-2-[2-(methylamino)ethylamino]benzonitrile
CID 62658191

Frequently Asked Questions

What is the IUPAC name of 5-chloro-2-[[1-(2-hydroxyethyl)cyclobutyl]methylamino]benzonitrile?
The IUPAC name of 5-chloro-2-[[1-(2-hydroxyethyl)cyclobutyl]methylamino]benzonitrile (CID 133376054) is 5-chloro-2-[[1-(2-hydroxyethyl)cyclobutyl]methylamino]benzonitrile.
What is the SMILES notation for 5-chloro-2-[[1-(2-hydroxyethyl)cyclobutyl]methylamino]benzonitrile?
The canonical SMILES for 5-chloro-2-[[1-(2-hydroxyethyl)cyclobutyl]methylamino]benzonitrile is N#Cc1cc(Cl)ccc1NCC1(CCO)CCC1.
What is the InChIKey of 5-chloro-2-[[1-(2-hydroxyethyl)cyclobutyl]methylamino]benzonitrile?
The InChIKey is QEMHHYWABMHHMR-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17ClN2O/c15-12-2-3-13(11(8-12)9-16)17-10-14(6-7-18)4-1-5-14/h2-3,8,17-18H,1,4-7,10H2.
What are the key properties of 5-chloro-2-[[1-(2-hydroxyethyl)cyclobutyl]methylamino]benzonitrile?
5-chloro-2-[[1-(2-hydroxyethyl)cyclobutyl]methylamino]benzonitrile has a molecular weight of 264.76 g/mol, XLogP of 3.18, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-2-[[1-(2-hydroxyethyl)cyclobutyl]methylamino]benzonitrile is sourced from PubChem (CID 133376054), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).