4-[(2-aminoethylamino)methyl]-3-methylbenzonitrile

C11H15N3 — CID 114480201

IUPAC4-[(2-aminoethylamino)methyl]-3-methylbenzonitrile
SMILESCc1cc(C#N)ccc1CNCCN
InChIInChI=1S/C11H15N3/c1-9-6-10(7-13)2-3-11(9)8-14-5-4-12/h2-3,6,14H,4-5,8,12H2,1H3
InChIKeyRXWUYNWOKOESSV-UHFFFAOYSA-N
MW189.26 g/mol
LogP0.92
Rot. Bonds4

About 4-[(2-aminoethylamino)methyl]-3-methylbenzonitrile

4-[(2-aminoethylamino)methyl]-3-methylbenzonitrile (PubChem CID 114480201) has the molecular formula C11H15N3 and a molecular weight of 189.26 g/mol. Its IUPAC name is 4-[(2-aminoethylamino)methyl]-3-methylbenzonitrile.

Molecular Properties

Compound Name4-[(2-aminoethylamino)methyl]-3-methylbenzonitrile
PubChem CID114480201
Molecular FormulaC11H15N3
Molecular Weight189.26 g/mol
Exact Mass189.13
IUPAC Name4-[(2-aminoethylamino)methyl]-3-methylbenzonitrile
SMILESCc1cc(C#N)ccc1CNCCN
InChIInChI=1S/C11H15N3/c1-9-6-10(7-13)2-3-11(9)8-14-5-4-12/h2-3,6,14H,4-5,8,12H2,1H3
InChIKeyRXWUYNWOKOESSV-UHFFFAOYSA-N
XLogP0.92
TPSA61.84 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500189.26
LogP ≤ 50.92
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

4-(butylaminomethyl)-3-methylbenzonitrile
CID 114479615
4-[3-(2-aminoethylamino)propyl]-3-methylbenzonitrile
CID 69310949
4-[(2-aminoethylamino)methyl]-3-fluorobenzonitrile
CID 62140338
3-methyl-4-[(4,4,4-trifluorobutylamino)methyl]benzonitrile
CID 114480624
3-methyl-4-[(pent-3-ynylamino)methyl]benzonitrile
CID 114480868
3-methyl-4-[[2-(2-methylphenyl)ethylamino]methyl]benzonitrile
CID 114480531
4-[[2-[ethyl(methyl)amino]ethylamino]methyl]-3-methylbenzonitrile
CID 114480256
3-methyl-4-[(2-pyridin-4-ylethylamino)methyl]benzonitrile
CID 114479914
3-methyl-4-[[(1-methylcyclobutyl)methylamino]methyl]benzonitrile
CID 114107870
3-methyl-4-[(2-prop-2-enylsulfanylethylamino)methyl]benzonitrile
CID 106427385
4-[[(4-fluorophenyl)methylamino]methyl]-3-methylbenzonitrile
CID 114479694
4-[[[1-(hydroxymethyl)cyclopentyl]methylamino]methyl]-3-methylbenzonitrile
CID 114480615

Frequently Asked Questions

What is the IUPAC name of 4-[(2-aminoethylamino)methyl]-3-methylbenzonitrile?
The IUPAC name of 4-[(2-aminoethylamino)methyl]-3-methylbenzonitrile (CID 114480201) is 4-[(2-aminoethylamino)methyl]-3-methylbenzonitrile.
What is the SMILES notation for 4-[(2-aminoethylamino)methyl]-3-methylbenzonitrile?
The canonical SMILES for 4-[(2-aminoethylamino)methyl]-3-methylbenzonitrile is Cc1cc(C#N)ccc1CNCCN.
What is the InChIKey of 4-[(2-aminoethylamino)methyl]-3-methylbenzonitrile?
The InChIKey is RXWUYNWOKOESSV-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H15N3/c1-9-6-10(7-13)2-3-11(9)8-14-5-4-12/h2-3,6,14H,4-5,8,12H2,1H3.
What are the key properties of 4-[(2-aminoethylamino)methyl]-3-methylbenzonitrile?
4-[(2-aminoethylamino)methyl]-3-methylbenzonitrile has a molecular weight of 189.26 g/mol, XLogP of 0.92, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(2-aminoethylamino)methyl]-3-methylbenzonitrile is sourced from PubChem (CID 114480201), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).