3-methyl-4-[(pent-3-ynylamino)methyl]benzonitrile

C14H16N2 — CID 114480868

IUPAC3-methyl-4-[(pent-3-ynylamino)methyl]benzonitrile
SMILESCC#CCCNCc1ccc(C#N)cc1C
InChIInChI=1S/C14H16N2/c1-3-4-5-8-16-11-14-7-6-13(10-15)9-12(14)2/h6-7,9,16H,5,8,11H2,1-2H3
InChIKeyBNAYQNSNGDAVOI-UHFFFAOYSA-N
MW212.30 g/mol
LogP2.37
Rot. Bonds4

About 3-methyl-4-[(pent-3-ynylamino)methyl]benzonitrile

3-methyl-4-[(pent-3-ynylamino)methyl]benzonitrile (PubChem CID 114480868) has the molecular formula C14H16N2 and a molecular weight of 212.30 g/mol. Its IUPAC name is 3-methyl-4-[(pent-3-ynylamino)methyl]benzonitrile.

Molecular Properties

Compound Name3-methyl-4-[(pent-3-ynylamino)methyl]benzonitrile
PubChem CID114480868
Molecular FormulaC14H16N2
Molecular Weight212.30 g/mol
Exact Mass212.13
IUPAC Name3-methyl-4-[(pent-3-ynylamino)methyl]benzonitrile
SMILESCC#CCCNCc1ccc(C#N)cc1C
InChIInChI=1S/C14H16N2/c1-3-4-5-8-16-11-14-7-6-13(10-15)9-12(14)2/h6-7,9,16H,5,8,11H2,1-2H3
InChIKeyBNAYQNSNGDAVOI-UHFFFAOYSA-N
XLogP2.37
TPSA35.82 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500212.30
LogP ≤ 52.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

4-[(2-aminoethylamino)methyl]-3-methylbenzonitrile
CID 114480201
4-methoxy-3-[(pent-3-ynylamino)methyl]benzonitrile
CID 116643677
4-(butylaminomethyl)-3-methylbenzonitrile
CID 114479615
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-[(4,4,4-trifluorobutylamino)methyl]benzonitrile
CID 114480624
3-methyl-4-[(2-pyridin-4-ylethylamino)methyl]benzonitrile
CID 114479914
3-methyl-4-[(2-prop-2-enylsulfanylethylamino)methyl]benzonitrile
CID 106427385
4-[[(4-fluorophenyl)methylamino]methyl]-3-methylbenzonitrile
CID 114479694
3-methyl-4-[[(1-methylcyclobutyl)methylamino]methyl]benzonitrile
CID 114107870
N-[(2,4-dichlorophenyl)methyl]pent-3-yn-1-amine
CID 115978431
3-methyl-4-[[(4-propan-2-ylphenyl)methylamino]methyl]benzonitrile
CID 114480165

Frequently Asked Questions

What is the IUPAC name of 3-methyl-4-[(pent-3-ynylamino)methyl]benzonitrile?
The IUPAC name of 3-methyl-4-[(pent-3-ynylamino)methyl]benzonitrile (CID 114480868) is 3-methyl-4-[(pent-3-ynylamino)methyl]benzonitrile.
What is the SMILES notation for 3-methyl-4-[(pent-3-ynylamino)methyl]benzonitrile?
The canonical SMILES for 3-methyl-4-[(pent-3-ynylamino)methyl]benzonitrile is CC#CCCNCc1ccc(C#N)cc1C.
What is the InChIKey of 3-methyl-4-[(pent-3-ynylamino)methyl]benzonitrile?
The InChIKey is BNAYQNSNGDAVOI-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16N2/c1-3-4-5-8-16-11-14-7-6-13(10-15)9-12(14)2/h6-7,9,16H,5,8,11H2,1-2H3.
What are the key properties of 3-methyl-4-[(pent-3-ynylamino)methyl]benzonitrile?
3-methyl-4-[(pent-3-ynylamino)methyl]benzonitrile has a molecular weight of 212.30 g/mol, XLogP of 2.37, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-4-[(pent-3-ynylamino)methyl]benzonitrile is sourced from PubChem (CID 114480868), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).