acetonitrile;[4-(2H-pyridin-1-yl)phenyl]methanamine

C14H17N3 — CID 175047463

IUPACacetonitrile;[4-(2H-pyridin-1-yl)phenyl]methanamine
SMILESCC#N.NCc1ccc(N2C=CC=CC2)cc1
InChIInChI=1S/C12H14N2.C2H3N/c13-10-11-4-6-12(7-5-11)14-8-2-1-3-9-14;1-2-3/h1-8H,9-10,13H2;1H3
InChIKeyCQHYDWOSVMLBLR-UHFFFAOYSA-N
MW227.31 g/mol
LogP2.57
Rot. Bonds2

About acetonitrile;[4-(2H-pyridin-1-yl)phenyl]methanamine

acetonitrile;[4-(2H-pyridin-1-yl)phenyl]methanamine (PubChem CID 175047463) has the molecular formula C14H17N3 and a molecular weight of 227.31 g/mol. Its IUPAC name is acetonitrile;[4-(2H-pyridin-1-yl)phenyl]methanamine.

Molecular Properties

Compound Nameacetonitrile;[4-(2H-pyridin-1-yl)phenyl]methanamine
PubChem CID175047463
Molecular FormulaC14H17N3
Molecular Weight227.31 g/mol
Exact Mass227.14
IUPAC Nameacetonitrile;[4-(2H-pyridin-1-yl)phenyl]methanamine
SMILESCC#N.NCc1ccc(N2C=CC=CC2)cc1
InChIInChI=1S/C12H14N2.C2H3N/c13-10-11-4-6-12(7-5-11)14-8-2-1-3-9-14;1-2-3/h1-8H,9-10,13H2;1H3
InChIKeyCQHYDWOSVMLBLR-UHFFFAOYSA-N
XLogP2.57
TPSA53.05 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500227.31
LogP ≤ 52.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_E(186)', 'substructure': 'N/A'}

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Related Compounds

nitrous acid;4-(2H-pyridin-1-yl)aniline
CID 174418053
[4-(2,3-dihydropyrrol-1-yl)phenyl]methanamine
CID 145189917
[4-(3-methyl-2H-imidazol-1-yl)phenyl]methanamine
CID 71122963
1-(3-methylphenyl)-2H-pyridine
CID 57251201
[4-[4-(4-ethylphenyl)piperazin-1-yl]phenyl]methanamine
CID 71009970
[4-[3-[2-[(2-methylpropan-2-yl)oxy]ethyl]-2H-imidazol-1-yl]phenyl]methanamine
CID 118130136
(4-phosphanylphenyl)methanamine;hydrate
CID 174933242
(4-phosphanylphenyl)methanamine
CID 21334668
4-(aminomethyl)phenol;ethane;tungsten;hydrate
CID 169128634
[4-(3-methylpyrazol-1-yl)phenyl]methanamine
CID 19627295
[4-(5,6-dihydro-2H-1,2,4-triazin-1-yl)phenyl]methanamine
CID 156649080
[4-(3-fluoropyrazol-1-yl)phenyl]methanamine
CID 129139637

Frequently Asked Questions

What is the IUPAC name of acetonitrile;[4-(2H-pyridin-1-yl)phenyl]methanamine?
The IUPAC name of acetonitrile;[4-(2H-pyridin-1-yl)phenyl]methanamine (CID 175047463) is acetonitrile;[4-(2H-pyridin-1-yl)phenyl]methanamine.
What is the SMILES notation for acetonitrile;[4-(2H-pyridin-1-yl)phenyl]methanamine?
The canonical SMILES for acetonitrile;[4-(2H-pyridin-1-yl)phenyl]methanamine is CC#N.NCc1ccc(N2C=CC=CC2)cc1.
What is the InChIKey of acetonitrile;[4-(2H-pyridin-1-yl)phenyl]methanamine?
The InChIKey is CQHYDWOSVMLBLR-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14N2.C2H3N/c13-10-11-4-6-12(7-5-11)14-8-2-1-3-9-14;1-2-3/h1-8H,9-10,13H2;1H3.
What are the key properties of acetonitrile;[4-(2H-pyridin-1-yl)phenyl]methanamine?
acetonitrile;[4-(2H-pyridin-1-yl)phenyl]methanamine has a molecular weight of 227.31 g/mol, XLogP of 2.57, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for acetonitrile;[4-(2H-pyridin-1-yl)phenyl]methanamine is sourced from PubChem (CID 175047463), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).