4-chloro-2-[(1-hydroxycyclobutyl)methylamino]benzonitrile

C12H13ClN2O — CID 115669087

IUPAC4-chloro-2-[(1-hydroxycyclobutyl)methylamino]benzonitrile
SMILESN#Cc1ccc(Cl)cc1NCC1(O)CCC1
InChIInChI=1S/C12H13ClN2O/c13-10-3-2-9(7-14)11(6-10)15-8-12(16)4-1-5-12/h2-3,6,15-16H,1,4-5,8H2
InChIKeyLXCRUZBGWAGIJR-UHFFFAOYSA-N
MW236.70 g/mol
LogP2.54
Rot. Bonds3

About 4-chloro-2-[(1-hydroxycyclobutyl)methylamino]benzonitrile

4-chloro-2-[(1-hydroxycyclobutyl)methylamino]benzonitrile (PubChem CID 115669087) has the molecular formula C12H13ClN2O and a molecular weight of 236.70 g/mol. Its IUPAC name is 4-chloro-2-[(1-hydroxycyclobutyl)methylamino]benzonitrile.

Molecular Properties

Compound Name4-chloro-2-[(1-hydroxycyclobutyl)methylamino]benzonitrile
PubChem CID115669087
Molecular FormulaC12H13ClN2O
Molecular Weight236.70 g/mol
Exact Mass236.07
IUPAC Name4-chloro-2-[(1-hydroxycyclobutyl)methylamino]benzonitrile
SMILESN#Cc1ccc(Cl)cc1NCC1(O)CCC1
InChIInChI=1S/C12H13ClN2O/c13-10-3-2-9(7-14)11(6-10)15-8-12(16)4-1-5-12/h2-3,6,15-16H,1,4-5,8H2
InChIKeyLXCRUZBGWAGIJR-UHFFFAOYSA-N
XLogP2.54
TPSA56.05 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500236.70
LogP ≤ 52.54
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

4-acetyl-2-[(1-hydroxycyclobutyl)methylamino]benzonitrile
CID 133454658
4-chloro-2-[(1-methylsulfanylcyclopropyl)methylamino]benzonitrile
CID 107268962
1-[(2-bromo-5-chloroanilino)methyl]cyclohexan-1-ol
CID 81280448
4-[(5-chloro-2-cyanoanilino)methyl]oxane-4-carboxamide
CID 122138597
4-chloro-2-[[1-(hydroxymethyl)cyclopentyl]amino]benzonitrile
CID 63083467
2-[1-(5-chloro-2-cyanoanilino)cyclobutyl]acetic acid
CID 79846241
1-[(2-bromo-4-chloroanilino)methyl]cyclohexan-1-ol
CID 81270602
5-chloro-2-[[1-(2-hydroxyethyl)cyclobutyl]methylamino]benzonitrile
CID 133376054
2-(5-chloro-2-cyanoanilino)acetic acid
CID 63081728
2-(benzylamino)-4-chlorobenzonitrile
CID 43681577
2-[(1-hydroxycyclopentyl)methylamino]-5-methylbenzonitrile
CID 107931300
1-(5-chloro-2-cyanoanilino)cycloheptane-1-carboxylic acid
CID 63082412

Frequently Asked Questions

What is the IUPAC name of 4-chloro-2-[(1-hydroxycyclobutyl)methylamino]benzonitrile?
The IUPAC name of 4-chloro-2-[(1-hydroxycyclobutyl)methylamino]benzonitrile (CID 115669087) is 4-chloro-2-[(1-hydroxycyclobutyl)methylamino]benzonitrile.
What is the SMILES notation for 4-chloro-2-[(1-hydroxycyclobutyl)methylamino]benzonitrile?
The canonical SMILES for 4-chloro-2-[(1-hydroxycyclobutyl)methylamino]benzonitrile is N#Cc1ccc(Cl)cc1NCC1(O)CCC1.
What is the InChIKey of 4-chloro-2-[(1-hydroxycyclobutyl)methylamino]benzonitrile?
The InChIKey is LXCRUZBGWAGIJR-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13ClN2O/c13-10-3-2-9(7-14)11(6-10)15-8-12(16)4-1-5-12/h2-3,6,15-16H,1,4-5,8H2.
What are the key properties of 4-chloro-2-[(1-hydroxycyclobutyl)methylamino]benzonitrile?
4-chloro-2-[(1-hydroxycyclobutyl)methylamino]benzonitrile has a molecular weight of 236.70 g/mol, XLogP of 2.54, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-2-[(1-hydroxycyclobutyl)methylamino]benzonitrile is sourced from PubChem (CID 115669087), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).