4-amino-3-[2-(3-methylphenoxy)ethylamino]benzonitrile

C16H17N3O — CID 104711772

IUPAC4-amino-3-[2-(3-methylphenoxy)ethylamino]benzonitrile
SMILESCc1cccc(OCCNc2cc(C#N)ccc2N)c1
InChIInChI=1S/C16H17N3O/c1-12-3-2-4-14(9-12)20-8-7-19-16-10-13(11-17)5-6-15(16)18/h2-6,9-10,19H,7-8,18H2,1H3
InChIKeyGIYFZQKNMQRGMZ-UHFFFAOYSA-N
MW267.33 g/mol
LogP2.94
Rot. Bonds5

About 4-amino-3-[2-(3-methylphenoxy)ethylamino]benzonitrile

4-amino-3-[2-(3-methylphenoxy)ethylamino]benzonitrile (PubChem CID 104711772) has the molecular formula C16H17N3O and a molecular weight of 267.33 g/mol. Its IUPAC name is 4-amino-3-[2-(3-methylphenoxy)ethylamino]benzonitrile.

Molecular Properties

Compound Name4-amino-3-[2-(3-methylphenoxy)ethylamino]benzonitrile
PubChem CID104711772
Molecular FormulaC16H17N3O
Molecular Weight267.33 g/mol
Exact Mass267.14
IUPAC Name4-amino-3-[2-(3-methylphenoxy)ethylamino]benzonitrile
SMILESCc1cccc(OCCNc2cc(C#N)ccc2N)c1
InChIInChI=1S/C16H17N3O/c1-12-3-2-4-14(9-12)20-8-7-19-16-10-13(11-17)5-6-15(16)18/h2-6,9-10,19H,7-8,18H2,1H3
InChIKeyGIYFZQKNMQRGMZ-UHFFFAOYSA-N
XLogP2.94
TPSA71.07 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500267.33
LogP ≤ 52.94
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

4-[3-(3-methylphenoxy)propylamino]-3-nitrobenzonitrile
CID 16960803
4-[3-(3-methylphenoxy)propoxy]benzonitrile
CID 43213922
2-methyl-4-N-[2-(3-methylphenoxy)ethyl]benzene-1,4-diamine
CID 55012527
4-bromo-2-[2-(3-methylphenoxy)ethylamino]benzonitrile
CID 114901682
4-amino-3-(3-propoxypropylamino)benzonitrile
CID 113444258
2-methyl-N-[2-(3-methylphenoxy)ethyl]aniline
CID 60679514
4-[4-[2-(3-methylphenoxy)ethoxy]phenyl]benzonitrile
CID 7670232
2,3-dimethyl-N-[2-(3-methylphenoxy)ethyl]aniline
CID 54797849
2-(3-cyanophenoxy)-N-[2-(3-methylphenoxy)ethyl]acetamide
CID 9457314
4-[2-(3-methylphenoxy)ethylamino]pyridine-2-carbonitrile
CID 62492330
N-[2-(3-methylphenoxy)ethyl]aniline
CID 54796212
5-methyl-2-N-[2-(3-methylphenoxy)ethyl]pyridine-2,4-diamine
CID 83266428

Frequently Asked Questions

What is the IUPAC name of 4-amino-3-[2-(3-methylphenoxy)ethylamino]benzonitrile?
The IUPAC name of 4-amino-3-[2-(3-methylphenoxy)ethylamino]benzonitrile (CID 104711772) is 4-amino-3-[2-(3-methylphenoxy)ethylamino]benzonitrile.
What is the SMILES notation for 4-amino-3-[2-(3-methylphenoxy)ethylamino]benzonitrile?
The canonical SMILES for 4-amino-3-[2-(3-methylphenoxy)ethylamino]benzonitrile is Cc1cccc(OCCNc2cc(C#N)ccc2N)c1.
What is the InChIKey of 4-amino-3-[2-(3-methylphenoxy)ethylamino]benzonitrile?
The InChIKey is GIYFZQKNMQRGMZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17N3O/c1-12-3-2-4-14(9-12)20-8-7-19-16-10-13(11-17)5-6-15(16)18/h2-6,9-10,19H,7-8,18H2,1H3.
What are the key properties of 4-amino-3-[2-(3-methylphenoxy)ethylamino]benzonitrile?
4-amino-3-[2-(3-methylphenoxy)ethylamino]benzonitrile has a molecular weight of 267.33 g/mol, XLogP of 2.94, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-amino-3-[2-(3-methylphenoxy)ethylamino]benzonitrile is sourced from PubChem (CID 104711772), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).