2-[2-amino-5-(methylamino)phenyl]acetonitrile

C9H11N3 — CID 102623706

IUPAC2-[2-amino-5-(methylamino)phenyl]acetonitrile
SMILESCNc1ccc(N)c(CC#N)c1
InChIInChI=1S/C9H11N3/c1-12-8-2-3-9(11)7(6-8)4-5-10/h2-3,6,12H,4,11H2,1H3
InChIKeyOMYFWIOGPUPPDG-UHFFFAOYSA-N
MW161.21 g/mol
LogP1.38
Rot. Bonds2

About 2-[2-amino-5-(methylamino)phenyl]acetonitrile

2-[2-amino-5-(methylamino)phenyl]acetonitrile (PubChem CID 102623706) has the molecular formula C9H11N3 and a molecular weight of 161.21 g/mol. Its IUPAC name is 2-[2-amino-5-(methylamino)phenyl]acetonitrile.

Molecular Properties

Compound Name2-[2-amino-5-(methylamino)phenyl]acetonitrile
PubChem CID102623706
Molecular FormulaC9H11N3
Molecular Weight161.21 g/mol
Exact Mass161.10
IUPAC Name2-[2-amino-5-(methylamino)phenyl]acetonitrile
SMILESCNc1ccc(N)c(CC#N)c1
InChIInChI=1S/C9H11N3/c1-12-8-2-3-9(11)7(6-8)4-5-10/h2-3,6,12H,4,11H2,1H3
InChIKeyOMYFWIOGPUPPDG-UHFFFAOYSA-N
XLogP1.38
TPSA61.84 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500161.21
LogP ≤ 51.38
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-(3,5-dimethylanilino)phenyl]acetonitrile
CID 102623816
2-[2-amino-5-[(2,2-dimethylcyclopropyl)amino]phenyl]acetonitrile
CID 102624187
2-[2-amino-5-[(1-methylcyclobutyl)amino]phenyl]acetonitrile
CID 102624696
2-[2-amino-5-(pent-4-en-2-ylamino)phenyl]acetonitrile
CID 102624678
2-[2-amino-5-(2-hydroxybutylamino)phenyl]acetonitrile
CID 102624703
2-[2-amino-5-(3-methylsulfanylpropylamino)phenyl]acetonitrile
CID 102624367
2-[2-amino-5-(1-phenylethylamino)phenyl]acetonitrile
CID 102623713
2-[2-amino-5-[[(2S)-1-hydroxy-3-methylbutan-2-yl]amino]phenyl]acetonitrile
CID 114985453
2-[2-amino-5-[(3-hydroxy-2-methylbutan-2-yl)amino]phenyl]acetonitrile
CID 102624720
2-[2-amino-5-[(1-methoxy-2-methylpropan-2-yl)amino]phenyl]acetonitrile
CID 102624681
2-[2-amino-5-(cyclobutylamino)phenyl]acetonitrile
CID 102624243
2-[4-amino-3-(cyanomethyl)anilino]acetic acid
CID 102624226

Frequently Asked Questions

What is the IUPAC name of 2-[2-amino-5-(methylamino)phenyl]acetonitrile?
The IUPAC name of 2-[2-amino-5-(methylamino)phenyl]acetonitrile (CID 102623706) is 2-[2-amino-5-(methylamino)phenyl]acetonitrile.
What is the SMILES notation for 2-[2-amino-5-(methylamino)phenyl]acetonitrile?
The canonical SMILES for 2-[2-amino-5-(methylamino)phenyl]acetonitrile is CNc1ccc(N)c(CC#N)c1.
What is the InChIKey of 2-[2-amino-5-(methylamino)phenyl]acetonitrile?
The InChIKey is OMYFWIOGPUPPDG-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H11N3/c1-12-8-2-3-9(11)7(6-8)4-5-10/h2-3,6,12H,4,11H2,1H3.
What are the key properties of 2-[2-amino-5-(methylamino)phenyl]acetonitrile?
2-[2-amino-5-(methylamino)phenyl]acetonitrile has a molecular weight of 161.21 g/mol, XLogP of 1.38, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-amino-5-(methylamino)phenyl]acetonitrile is sourced from PubChem (CID 102623706), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).