2-amino-5-[(2-hydroxycyclohexyl)methylamino]benzonitrile

C14H19N3O — CID 115499554

IUPAC2-amino-5-[(2-hydroxycyclohexyl)methylamino]benzonitrile
SMILESN#Cc1cc(NCC2CCCCC2O)ccc1N
InChIInChI=1S/C14H19N3O/c15-8-11-7-12(5-6-13(11)16)17-9-10-3-1-2-4-14(10)18/h5-7,10,14,17-18H,1-4,9,16H2
InChIKeyCTIXSDACQYINGY-UHFFFAOYSA-N
MW245.33 g/mol
LogP2.10
Rot. Bonds3

About 2-amino-5-[(2-hydroxycyclohexyl)methylamino]benzonitrile

2-amino-5-[(2-hydroxycyclohexyl)methylamino]benzonitrile (PubChem CID 115499554) has the molecular formula C14H19N3O and a molecular weight of 245.33 g/mol. Its IUPAC name is 2-amino-5-[(2-hydroxycyclohexyl)methylamino]benzonitrile.

Molecular Properties

Compound Name2-amino-5-[(2-hydroxycyclohexyl)methylamino]benzonitrile
PubChem CID115499554
Molecular FormulaC14H19N3O
Molecular Weight245.33 g/mol
Exact Mass245.15
IUPAC Name2-amino-5-[(2-hydroxycyclohexyl)methylamino]benzonitrile
SMILESN#Cc1cc(NCC2CCCCC2O)ccc1N
InChIInChI=1S/C14H19N3O/c15-8-11-7-12(5-6-13(11)16)17-9-10-3-1-2-4-14(10)18/h5-7,10,14,17-18H,1-4,9,16H2
InChIKeyCTIXSDACQYINGY-UHFFFAOYSA-N
XLogP2.10
TPSA82.07 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500245.33
LogP ≤ 52.10
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

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Related Compounds

2-[2-amino-5-[(2-hydroxycyclopentyl)methylamino]phenyl]acetonitrile
CID 102624457
2-chloro-4-[[(1R,2S)-2-hydroxycyclopentyl]methylamino]benzonitrile
CID 95778487
2-chloro-4-[[(1R,2R)-2-hydroxycyclopentyl]methylamino]benzonitrile
CID 95778489
4-[(2-hydroxycyclohexyl)methylamino]benzonitrile
CID 64911456
2-[(4-amino-3-methoxyanilino)methyl]cyclohexan-1-ol
CID 64928032
2-[(4-aminoanilino)methyl]cyclohexan-1-ol
CID 64930000
4-amino-3-[(2-hydroxycyclopentyl)methylamino]benzonitrile
CID 104712081
2-amino-5-(2-cyclopropylethylamino)benzonitrile
CID 115499584
2-amino-5-(2-hydroxyethylamino)benzonitrile
CID 15827831
2-bromo-4-[[2-(hydroxymethyl)cyclohexyl]methylamino]benzonitrile
CID 107276475
2-amino-5-(2-aminoethylamino)benzonitrile
CID 115499405
2-[(2-amino-4-nitroanilino)methyl]cyclohexan-1-ol
CID 64927648

Frequently Asked Questions

What is the IUPAC name of 2-amino-5-[(2-hydroxycyclohexyl)methylamino]benzonitrile?
The IUPAC name of 2-amino-5-[(2-hydroxycyclohexyl)methylamino]benzonitrile (CID 115499554) is 2-amino-5-[(2-hydroxycyclohexyl)methylamino]benzonitrile.
What is the SMILES notation for 2-amino-5-[(2-hydroxycyclohexyl)methylamino]benzonitrile?
The canonical SMILES for 2-amino-5-[(2-hydroxycyclohexyl)methylamino]benzonitrile is N#Cc1cc(NCC2CCCCC2O)ccc1N.
What is the InChIKey of 2-amino-5-[(2-hydroxycyclohexyl)methylamino]benzonitrile?
The InChIKey is CTIXSDACQYINGY-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19N3O/c15-8-11-7-12(5-6-13(11)16)17-9-10-3-1-2-4-14(10)18/h5-7,10,14,17-18H,1-4,9,16H2.
What are the key properties of 2-amino-5-[(2-hydroxycyclohexyl)methylamino]benzonitrile?
2-amino-5-[(2-hydroxycyclohexyl)methylamino]benzonitrile has a molecular weight of 245.33 g/mol, XLogP of 2.10, 3 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-5-[(2-hydroxycyclohexyl)methylamino]benzonitrile is sourced from PubChem (CID 115499554), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).