N-(1-isocyano-1-pyridin-3-ylethyl)aniline

C14H13N3 — CID 59188182

IUPACN-(1-isocyano-1-pyridin-3-ylethyl)aniline
SMILES[C-]#[N+]C(C)(Nc1ccccc1)c1cccnc1
InChIInChI=1S/C14H13N3/c1-14(15-2,12-7-6-10-16-11-12)17-13-8-4-3-5-9-13/h3-11,17H,1H3
InChIKeyJTKCTICTSDTYOL-UHFFFAOYSA-N
MW223.28 g/mol
LogP3.29
Rot. Bonds3

About N-(1-isocyano-1-pyridin-3-ylethyl)aniline

N-(1-isocyano-1-pyridin-3-ylethyl)aniline (PubChem CID 59188182) has the molecular formula C14H13N3 and a molecular weight of 223.28 g/mol. Its IUPAC name is N-(1-isocyano-1-pyridin-3-ylethyl)aniline.

Molecular Properties

Compound NameN-(1-isocyano-1-pyridin-3-ylethyl)aniline
PubChem CID59188182
Molecular FormulaC14H13N3
Molecular Weight223.28 g/mol
Exact Mass223.11
IUPAC NameN-(1-isocyano-1-pyridin-3-ylethyl)aniline
SMILES[C-]#[N+]C(C)(Nc1ccccc1)c1cccnc1
InChIInChI=1S/C14H13N3/c1-14(15-2,12-7-6-10-16-11-12)17-13-8-4-3-5-9-13/h3-11,17H,1H3
InChIKeyJTKCTICTSDTYOL-UHFFFAOYSA-N
XLogP3.29
TPSA29.28 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500223.28
LogP ≤ 53.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

(1R)-N-methyl-1-phenyl-1-pyridin-3-ylethanamine
CID 135057119
2-(4-bromoanilino)-2-pyridin-3-ylpropanoic acid
CID 60993841
2-(4-fluoroanilino)-2-pyridin-3-ylpropanoic acid
CID 60991839
2-(4-methylanilino)-2-pyridin-3-ylpropan-1-ol
CID 61045318
(2S)-2-pyridin-3-ylbutan-2-amine
CID 93358668
(2S)-2-amino-2-pyridin-3-ylpropanoic acid;hydrochloride
CID 71485674
(2R)-2-(4-chloroanilino)-2-pyridin-3-ylpropanenitrile
CID 825086
2-(methylamino)-2-pyridin-3-ylpropanoic acid
CID 43753628
2-phenyl-2-(pyridin-3-ylcarbamoylamino)propanoic acid
CID 62487672
2-methyl-2-pyridin-3-ylpropane-1,3-diol
CID 130130273
3-tert-butylpyridine;ethane;bis(tritide);tritiomethane;tris(vanadium)
CID 158198593
3-[2-(disulfanyl)propan-2-yl]pyridine
CID 152951842

Frequently Asked Questions

What is the IUPAC name of N-(1-isocyano-1-pyridin-3-ylethyl)aniline?
The IUPAC name of N-(1-isocyano-1-pyridin-3-ylethyl)aniline (CID 59188182) is N-(1-isocyano-1-pyridin-3-ylethyl)aniline.
What is the SMILES notation for N-(1-isocyano-1-pyridin-3-ylethyl)aniline?
The canonical SMILES for N-(1-isocyano-1-pyridin-3-ylethyl)aniline is [C-]#[N+]C(C)(Nc1ccccc1)c1cccnc1.
What is the InChIKey of N-(1-isocyano-1-pyridin-3-ylethyl)aniline?
The InChIKey is JTKCTICTSDTYOL-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H13N3/c1-14(15-2,12-7-6-10-16-11-12)17-13-8-4-3-5-9-13/h3-11,17H,1H3.
What are the key properties of N-(1-isocyano-1-pyridin-3-ylethyl)aniline?
N-(1-isocyano-1-pyridin-3-ylethyl)aniline has a molecular weight of 223.28 g/mol, XLogP of 3.29, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1-isocyano-1-pyridin-3-ylethyl)aniline is sourced from PubChem (CID 59188182), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).