4-[[2-aminoethyl(methyl)amino]methyl]-3-methylbenzonitrile

C12H17N3 — CID 114484816

IUPAC4-[[2-aminoethyl(methyl)amino]methyl]-3-methylbenzonitrile
SMILESCc1cc(C#N)ccc1CN(C)CCN
InChIInChI=1S/C12H17N3/c1-10-7-11(8-14)3-4-12(10)9-15(2)6-5-13/h3-4,7H,5-6,9,13H2,1-2H3
InChIKeyVUDJKFNATDTTLD-UHFFFAOYSA-N
MW203.29 g/mol
LogP1.26
Rot. Bonds4

About 4-[[2-aminoethyl(methyl)amino]methyl]-3-methylbenzonitrile

4-[[2-aminoethyl(methyl)amino]methyl]-3-methylbenzonitrile (PubChem CID 114484816) has the molecular formula C12H17N3 and a molecular weight of 203.29 g/mol. Its IUPAC name is 4-[[2-aminoethyl(methyl)amino]methyl]-3-methylbenzonitrile.

Molecular Properties

Compound Name4-[[2-aminoethyl(methyl)amino]methyl]-3-methylbenzonitrile
PubChem CID114484816
Molecular FormulaC12H17N3
Molecular Weight203.29 g/mol
Exact Mass203.14
IUPAC Name4-[[2-aminoethyl(methyl)amino]methyl]-3-methylbenzonitrile
SMILESCc1cc(C#N)ccc1CN(C)CCN
InChIInChI=1S/C12H17N3/c1-10-7-11(8-14)3-4-12(10)9-15(2)6-5-13/h3-4,7H,5-6,9,13H2,1-2H3
InChIKeyVUDJKFNATDTTLD-UHFFFAOYSA-N
XLogP1.26
TPSA53.05 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500203.29
LogP ≤ 51.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

4-[[2-aminoethyl(methyl)amino]methyl]-3-fluorobenzonitrile
CID 62685924
3-methyl-4-[[methyl(2-phenylethyl)amino]methyl]benzonitrile
CID 114481231
4-[[2-hydroxypropyl(methyl)amino]methyl]-3-methylbenzonitrile
CID 114481157
3-methyl-4-[[methyl(propan-2-yl)amino]methyl]benzonitrile
CID 114480950
3-fluoro-4-[[methyl(propyl)amino]methyl]benzonitrile
CID 43271253
4-[[2-aminoethyl(methyl)amino]methyl]-3-methylbenzamide
CID 114484817
3-methyl-4-[[methyl(pyridin-3-ylmethyl)amino]methyl]benzonitrile
CID 114480999
4-[3-(2-aminoethylamino)propyl]-3-methylbenzonitrile
CID 69310949
4-[(2-fluoro-N-methylanilino)methyl]-3-methylbenzonitrile
CID 114481147
4-[(2-aminoethylamino)methyl]-3-methylbenzonitrile
CID 114480201
4-[[cycloheptyl(methyl)amino]methyl]-3-methylbenzonitrile
CID 114481012
4-[[1-hydroxypropan-2-yl(methyl)amino]methyl]-3-methylbenzonitrile
CID 114481303

Frequently Asked Questions

What is the IUPAC name of 4-[[2-aminoethyl(methyl)amino]methyl]-3-methylbenzonitrile?
The IUPAC name of 4-[[2-aminoethyl(methyl)amino]methyl]-3-methylbenzonitrile (CID 114484816) is 4-[[2-aminoethyl(methyl)amino]methyl]-3-methylbenzonitrile.
What is the SMILES notation for 4-[[2-aminoethyl(methyl)amino]methyl]-3-methylbenzonitrile?
The canonical SMILES for 4-[[2-aminoethyl(methyl)amino]methyl]-3-methylbenzonitrile is Cc1cc(C#N)ccc1CN(C)CCN.
What is the InChIKey of 4-[[2-aminoethyl(methyl)amino]methyl]-3-methylbenzonitrile?
The InChIKey is VUDJKFNATDTTLD-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17N3/c1-10-7-11(8-14)3-4-12(10)9-15(2)6-5-13/h3-4,7H,5-6,9,13H2,1-2H3.
What are the key properties of 4-[[2-aminoethyl(methyl)amino]methyl]-3-methylbenzonitrile?
4-[[2-aminoethyl(methyl)amino]methyl]-3-methylbenzonitrile has a molecular weight of 203.29 g/mol, XLogP of 1.26, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[2-aminoethyl(methyl)amino]methyl]-3-methylbenzonitrile is sourced from PubChem (CID 114484816), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).