4-amino-3-[[1-(2-hydroxyethyl)cyclopropyl]methylamino]benzonitrile

C13H17N3O — CID 114755919

IUPAC4-amino-3-[[1-(2-hydroxyethyl)cyclopropyl]methylamino]benzonitrile
SMILESN#Cc1ccc(N)c(NCC2(CCO)CC2)c1
InChIInChI=1S/C13H17N3O/c14-8-10-1-2-11(15)12(7-10)16-9-13(3-4-13)5-6-17/h1-2,7,16-17H,3-6,9,15H2
InChIKeyXTOSRBMZQIAHTK-UHFFFAOYSA-N
MW231.30 g/mol
LogP1.71
Rot. Bonds5

About 4-amino-3-[[1-(2-hydroxyethyl)cyclopropyl]methylamino]benzonitrile

4-amino-3-[[1-(2-hydroxyethyl)cyclopropyl]methylamino]benzonitrile (PubChem CID 114755919) has the molecular formula C13H17N3O and a molecular weight of 231.30 g/mol. Its IUPAC name is 4-amino-3-[[1-(2-hydroxyethyl)cyclopropyl]methylamino]benzonitrile.

Molecular Properties

Compound Name4-amino-3-[[1-(2-hydroxyethyl)cyclopropyl]methylamino]benzonitrile
PubChem CID114755919
Molecular FormulaC13H17N3O
Molecular Weight231.30 g/mol
Exact Mass231.14
IUPAC Name4-amino-3-[[1-(2-hydroxyethyl)cyclopropyl]methylamino]benzonitrile
SMILESN#Cc1ccc(N)c(NCC2(CCO)CC2)c1
InChIInChI=1S/C13H17N3O/c14-8-10-1-2-11(15)12(7-10)16-9-13(3-4-13)5-6-17/h1-2,7,16-17H,3-6,9,15H2
InChIKeyXTOSRBMZQIAHTK-UHFFFAOYSA-N
XLogP1.71
TPSA82.07 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500231.30
LogP ≤ 51.71
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-acetyl-3-[[1-(2-hydroxyethyl)cyclopropyl]methylamino]benzonitrile
CID 133496794
3-amino-4-[(1-propylcyclopropyl)methylamino]benzonitrile
CID 114099212
4-amino-N-ethyl-3-[[1-(2-hydroxyethyl)cyclopropyl]methylamino]benzamide
CID 114755845
2-[1-[(4-amino-2-iodoanilino)methyl]cyclopropyl]ethanol
CID 114755784
3-amino-4-[(1-hydroxycycloheptyl)methylamino]benzonitrile
CID 65122900
3-[[[1-(2-hydroxyethyl)cyclopropyl]methylamino]methyl]-4-methoxybenzonitrile
CID 114756535
1-(3-cyanophenyl)-3-[[1-(2-hydroxyethyl)cyclopropyl]methyl]urea
CID 114750430
5-chloro-2-[[1-(2-hydroxyethyl)cyclobutyl]methylamino]benzonitrile
CID 133376054
4-amino-3-[(4-hydroxycyclohexyl)methylamino]benzonitrile
CID 106120182
3-cyano-N-[[1-(2-hydroxyethyl)cyclopropyl]methyl]benzenesulfonamide
CID 114749959
4-amino-3-[[1-(hydroxymethyl)-4-methylcyclohexyl]amino]benzonitrile
CID 104711878
2-(2-amino-5-cyanoanilino)ethylurea
CID 104712227

Frequently Asked Questions

What is the IUPAC name of 4-amino-3-[[1-(2-hydroxyethyl)cyclopropyl]methylamino]benzonitrile?
The IUPAC name of 4-amino-3-[[1-(2-hydroxyethyl)cyclopropyl]methylamino]benzonitrile (CID 114755919) is 4-amino-3-[[1-(2-hydroxyethyl)cyclopropyl]methylamino]benzonitrile.
What is the SMILES notation for 4-amino-3-[[1-(2-hydroxyethyl)cyclopropyl]methylamino]benzonitrile?
The canonical SMILES for 4-amino-3-[[1-(2-hydroxyethyl)cyclopropyl]methylamino]benzonitrile is N#Cc1ccc(N)c(NCC2(CCO)CC2)c1.
What is the InChIKey of 4-amino-3-[[1-(2-hydroxyethyl)cyclopropyl]methylamino]benzonitrile?
The InChIKey is XTOSRBMZQIAHTK-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17N3O/c14-8-10-1-2-11(15)12(7-10)16-9-13(3-4-13)5-6-17/h1-2,7,16-17H,3-6,9,15H2.
What are the key properties of 4-amino-3-[[1-(2-hydroxyethyl)cyclopropyl]methylamino]benzonitrile?
4-amino-3-[[1-(2-hydroxyethyl)cyclopropyl]methylamino]benzonitrile has a molecular weight of 231.30 g/mol, XLogP of 1.71, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-amino-3-[[1-(2-hydroxyethyl)cyclopropyl]methylamino]benzonitrile is sourced from PubChem (CID 114755919), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).