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

C13H19N3 — CID 69310949

IUPAC4-[3-(2-aminoethylamino)propyl]-3-methylbenzonitrile
SMILESCc1cc(C#N)ccc1CCCNCCN
InChIInChI=1S/C13H19N3/c1-11-9-12(10-15)4-5-13(11)3-2-7-16-8-6-14/h4-5,9,16H,2-3,6-8,14H2,1H3
InChIKeyUIDFCNAMBCSRDM-UHFFFAOYSA-N
MW217.32 g/mol
LogP1.35
Rot. Bonds6

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

4-[3-(2-aminoethylamino)propyl]-3-methylbenzonitrile (PubChem CID 69310949) has the molecular formula C13H19N3 and a molecular weight of 217.32 g/mol. Its IUPAC name is 4-[3-(2-aminoethylamino)propyl]-3-methylbenzonitrile.

Molecular Properties

Compound Name4-[3-(2-aminoethylamino)propyl]-3-methylbenzonitrile
PubChem CID69310949
Molecular FormulaC13H19N3
Molecular Weight217.32 g/mol
Exact Mass217.16
IUPAC Name4-[3-(2-aminoethylamino)propyl]-3-methylbenzonitrile
SMILESCc1cc(C#N)ccc1CCCNCCN
InChIInChI=1S/C13H19N3/c1-11-9-12(10-15)4-5-13(11)3-2-7-16-8-6-14/h4-5,9,16H,2-3,6-8,14H2,1H3
InChIKeyUIDFCNAMBCSRDM-UHFFFAOYSA-N
XLogP1.35
TPSA61.84 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500217.32
LogP ≤ 51.35
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-[(2-aminoethylamino)methyl]-3-methylbenzonitrile
CID 114480201
4-(butylaminomethyl)-3-methylbenzonitrile
CID 114479615
4-[[2-aminoethyl(methyl)amino]methyl]-3-methylbenzonitrile
CID 114484816
3-methyl-4-[[2-(2-methylphenyl)ethylamino]methyl]benzonitrile
CID 114480531
4-[(2-aminoethylamino)methyl]-3-fluorobenzonitrile
CID 62140338
3-methyl-4-[(4,4,4-trifluorobutylamino)methyl]benzonitrile
CID 114480624
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-[(pent-3-ynylamino)methyl]benzonitrile
CID 114480868
4-amino-3-methylbenzonitrile
CID 7010316
3-methyl-4-[[(1-methylcyclobutyl)methylamino]methyl]benzonitrile
CID 114107870
3-methyl-4-[[methyl(propan-2-yl)amino]methyl]benzonitrile
CID 114480950

Frequently Asked Questions

What is the IUPAC name of 4-[3-(2-aminoethylamino)propyl]-3-methylbenzonitrile?
The IUPAC name of 4-[3-(2-aminoethylamino)propyl]-3-methylbenzonitrile (CID 69310949) is 4-[3-(2-aminoethylamino)propyl]-3-methylbenzonitrile.
What is the SMILES notation for 4-[3-(2-aminoethylamino)propyl]-3-methylbenzonitrile?
The canonical SMILES for 4-[3-(2-aminoethylamino)propyl]-3-methylbenzonitrile is Cc1cc(C#N)ccc1CCCNCCN.
What is the InChIKey of 4-[3-(2-aminoethylamino)propyl]-3-methylbenzonitrile?
The InChIKey is UIDFCNAMBCSRDM-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19N3/c1-11-9-12(10-15)4-5-13(11)3-2-7-16-8-6-14/h4-5,9,16H,2-3,6-8,14H2,1H3.
What are the key properties of 4-[3-(2-aminoethylamino)propyl]-3-methylbenzonitrile?
4-[3-(2-aminoethylamino)propyl]-3-methylbenzonitrile has a molecular weight of 217.32 g/mol, XLogP of 1.35, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-(2-aminoethylamino)propyl]-3-methylbenzonitrile is sourced from PubChem (CID 69310949), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).