2-[2-amino-5-[(1-methylcyclobutyl)amino]phenyl]acetonitrile

C13H17N3 — CID 102624696

IUPAC2-[2-amino-5-[(1-methylcyclobutyl)amino]phenyl]acetonitrile
SMILESCC1(Nc2ccc(N)c(CC#N)c2)CCC1
InChIInChI=1S/C13H17N3/c1-13(6-2-7-13)16-11-3-4-12(15)10(9-11)5-8-14/h3-4,9,16H,2,5-7,15H2,1H3
InChIKeyCLUIRALLTJCVCE-UHFFFAOYSA-N
MW215.30 g/mol
LogP2.69
Rot. Bonds3

About 2-[2-amino-5-[(1-methylcyclobutyl)amino]phenyl]acetonitrile

2-[2-amino-5-[(1-methylcyclobutyl)amino]phenyl]acetonitrile (PubChem CID 102624696) has the molecular formula C13H17N3 and a molecular weight of 215.30 g/mol. Its IUPAC name is 2-[2-amino-5-[(1-methylcyclobutyl)amino]phenyl]acetonitrile.

Molecular Properties

Compound Name2-[2-amino-5-[(1-methylcyclobutyl)amino]phenyl]acetonitrile
PubChem CID102624696
Molecular FormulaC13H17N3
Molecular Weight215.30 g/mol
Exact Mass215.14
IUPAC Name2-[2-amino-5-[(1-methylcyclobutyl)amino]phenyl]acetonitrile
SMILESCC1(Nc2ccc(N)c(CC#N)c2)CCC1
InChIInChI=1S/C13H17N3/c1-13(6-2-7-13)16-11-3-4-12(15)10(9-11)5-8-14/h3-4,9,16H,2,5-7,15H2,1H3
InChIKeyCLUIRALLTJCVCE-UHFFFAOYSA-N
XLogP2.69
TPSA61.84 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500215.30
LogP ≤ 52.69
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-[2-amino-5-(methylamino)phenyl]acetonitrile
CID 102623706
2-[2-amino-5-[[1-(hydroxymethyl)-3-methylcyclohexyl]amino]phenyl]acetonitrile
CID 102624255
2-[2-amino-5-[(2,2-dimethylcyclopropyl)amino]phenyl]acetonitrile
CID 102624187
2-[2-amino-5-(cyclobutylamino)phenyl]acetonitrile
CID 102624243
2-[2-amino-5-[[1-(hydroxymethyl)cyclohexyl]methylamino]phenyl]acetonitrile
CID 102624620
2-[2-amino-5-(3,5-dimethylanilino)phenyl]acetonitrile
CID 102623816
2-[2-amino-5-[(2,6-dimethylpiperidin-1-yl)amino]phenyl]acetonitrile
CID 102624597
2-[2-amino-5-(2-pyrrolidin-1-ylpropylamino)phenyl]acetonitrile
CID 102624557
2-[2-amino-5-[(2-propan-2-ylcyclohexyl)amino]phenyl]acetonitrile
CID 102624577
2-[2-amino-5-(2-cyclopentylethylamino)phenyl]acetonitrile
CID 102623958
2-[2-amino-5-[(2-hydroxycyclohexyl)amino]phenyl]acetonitrile
CID 102624240
2-[2-amino-5-[2-[cyclopentyl(methyl)amino]ethylamino]phenyl]acetonitrile
CID 102624332

Frequently Asked Questions

What is the IUPAC name of 2-[2-amino-5-[(1-methylcyclobutyl)amino]phenyl]acetonitrile?
The IUPAC name of 2-[2-amino-5-[(1-methylcyclobutyl)amino]phenyl]acetonitrile (CID 102624696) is 2-[2-amino-5-[(1-methylcyclobutyl)amino]phenyl]acetonitrile.
What is the SMILES notation for 2-[2-amino-5-[(1-methylcyclobutyl)amino]phenyl]acetonitrile?
The canonical SMILES for 2-[2-amino-5-[(1-methylcyclobutyl)amino]phenyl]acetonitrile is CC1(Nc2ccc(N)c(CC#N)c2)CCC1.
What is the InChIKey of 2-[2-amino-5-[(1-methylcyclobutyl)amino]phenyl]acetonitrile?
The InChIKey is CLUIRALLTJCVCE-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17N3/c1-13(6-2-7-13)16-11-3-4-12(15)10(9-11)5-8-14/h3-4,9,16H,2,5-7,15H2,1H3.
What are the key properties of 2-[2-amino-5-[(1-methylcyclobutyl)amino]phenyl]acetonitrile?
2-[2-amino-5-[(1-methylcyclobutyl)amino]phenyl]acetonitrile has a molecular weight of 215.30 g/mol, XLogP of 2.69, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-amino-5-[(1-methylcyclobutyl)amino]phenyl]acetonitrile is sourced from PubChem (CID 102624696), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).