5-amino-2-[[1-(hydroxymethyl)cyclohexyl]amino]benzonitrile

C14H19N3O — CID 55087026

IUPAC5-amino-2-[[1-(hydroxymethyl)cyclohexyl]amino]benzonitrile
SMILESN#Cc1cc(N)ccc1NC1(CO)CCCCC1
InChIInChI=1S/C14H19N3O/c15-9-11-8-12(16)4-5-13(11)17-14(10-18)6-2-1-3-7-14/h4-5,8,17-18H,1-3,6-7,10,16H2
InChIKeySAVAFBLWYRQLMR-UHFFFAOYSA-N
MW245.33 g/mol
LogP2.25
Rot. Bonds3

About 5-amino-2-[[1-(hydroxymethyl)cyclohexyl]amino]benzonitrile

5-amino-2-[[1-(hydroxymethyl)cyclohexyl]amino]benzonitrile (PubChem CID 55087026) has the molecular formula C14H19N3O and a molecular weight of 245.33 g/mol. Its IUPAC name is 5-amino-2-[[1-(hydroxymethyl)cyclohexyl]amino]benzonitrile.

Molecular Properties

Compound Name5-amino-2-[[1-(hydroxymethyl)cyclohexyl]amino]benzonitrile
PubChem CID55087026
Molecular FormulaC14H19N3O
Molecular Weight245.33 g/mol
Exact Mass245.15
IUPAC Name5-amino-2-[[1-(hydroxymethyl)cyclohexyl]amino]benzonitrile
SMILESN#Cc1cc(N)ccc1NC1(CO)CCCCC1
InChIInChI=1S/C14H19N3O/c15-9-11-8-12(16)4-5-13(11)17-14(10-18)6-2-1-3-7-14/h4-5,8,17-18H,1-3,6-7,10,16H2
InChIKeySAVAFBLWYRQLMR-UHFFFAOYSA-N
XLogP2.25
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 ≤ 52.25
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

4-bromo-2-[[1-(hydroxymethyl)cyclohexyl]amino]benzonitrile
CID 114905281
4-chloro-2-[[1-(hydroxymethyl)cyclopentyl]amino]benzonitrile
CID 63083467
4-[[1-(hydroxymethyl)cyclohexyl]amino]-3-methylbenzonitrile
CID 62521501
3-bromo-4-[[1-(hydroxymethyl)cyclohexyl]amino]benzonitrile
CID 82810399
5-amino-2-[[1,3-dihydroxy-2-(hydroxymethyl)propan-2-yl]amino]benzonitrile
CID 107845679
5-amino-2-(2-hydroxyethylamino)benzonitrile
CID 15827829
[1-(2-amino-5-chloroanilino)cyclohexyl]methanol
CID 115468903
N-(4-amino-2-cyanophenyl)-1-phenylcyclopropane-1-carboxamide
CID 62878827
2-amino-3-[[4-(hydroxymethyl)oxan-4-yl]amino]benzonitrile
CID 106296800
1-(4-bromo-2-cyanoanilino)cyclohexane-1-carboxylic acid
CID 114890030
1-(4-bromo-2-cyanoanilino)cycloheptane-1-carboxylic acid
CID 114890032
5-amino-2-(2,2-dimethylpropylamino)benzonitrile
CID 61296921

Frequently Asked Questions

What is the IUPAC name of 5-amino-2-[[1-(hydroxymethyl)cyclohexyl]amino]benzonitrile?
The IUPAC name of 5-amino-2-[[1-(hydroxymethyl)cyclohexyl]amino]benzonitrile (CID 55087026) is 5-amino-2-[[1-(hydroxymethyl)cyclohexyl]amino]benzonitrile.
What is the SMILES notation for 5-amino-2-[[1-(hydroxymethyl)cyclohexyl]amino]benzonitrile?
The canonical SMILES for 5-amino-2-[[1-(hydroxymethyl)cyclohexyl]amino]benzonitrile is N#Cc1cc(N)ccc1NC1(CO)CCCCC1.
What is the InChIKey of 5-amino-2-[[1-(hydroxymethyl)cyclohexyl]amino]benzonitrile?
The InChIKey is SAVAFBLWYRQLMR-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19N3O/c15-9-11-8-12(16)4-5-13(11)17-14(10-18)6-2-1-3-7-14/h4-5,8,17-18H,1-3,6-7,10,16H2.
What are the key properties of 5-amino-2-[[1-(hydroxymethyl)cyclohexyl]amino]benzonitrile?
5-amino-2-[[1-(hydroxymethyl)cyclohexyl]amino]benzonitrile has a molecular weight of 245.33 g/mol, XLogP of 2.25, 3 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-amino-2-[[1-(hydroxymethyl)cyclohexyl]amino]benzonitrile is sourced from PubChem (CID 55087026), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).