4-[1-[(5-amino-2,3-dihydro-1H-inden-1-yl)amino]ethyl]benzonitrile

C18H19N3 — CID 79725526

IUPAC4-[1-[(5-amino-2,3-dihydro-1H-inden-1-yl)amino]ethyl]benzonitrile
SMILESCC(NC1CCc2cc(N)ccc21)c1ccc(C#N)cc1
InChIInChI=1S/C18H19N3/c1-12(14-4-2-13(11-19)3-5-14)21-18-9-6-15-10-16(20)7-8-17(15)18/h2-5,7-8,10,12,18,21H,6,9,20H2,1H3
InChIKeyKUXGIAFNQRPYQS-UHFFFAOYSA-N
MW277.37 g/mol
LogP3.48
Rot. Bonds3

About 4-[1-[(5-amino-2,3-dihydro-1H-inden-1-yl)amino]ethyl]benzonitrile

4-[1-[(5-amino-2,3-dihydro-1H-inden-1-yl)amino]ethyl]benzonitrile (PubChem CID 79725526) has the molecular formula C18H19N3 and a molecular weight of 277.37 g/mol. Its IUPAC name is 4-[1-[(5-amino-2,3-dihydro-1H-inden-1-yl)amino]ethyl]benzonitrile.

Molecular Properties

Compound Name4-[1-[(5-amino-2,3-dihydro-1H-inden-1-yl)amino]ethyl]benzonitrile
PubChem CID79725526
Molecular FormulaC18H19N3
Molecular Weight277.37 g/mol
Exact Mass277.16
IUPAC Name4-[1-[(5-amino-2,3-dihydro-1H-inden-1-yl)amino]ethyl]benzonitrile
SMILESCC(NC1CCc2cc(N)ccc21)c1ccc(C#N)cc1
InChIInChI=1S/C18H19N3/c1-12(14-4-2-13(11-19)3-5-14)21-18-9-6-15-10-16(20)7-8-17(15)18/h2-5,7-8,10,12,18,21H,6,9,20H2,1H3
InChIKeyKUXGIAFNQRPYQS-UHFFFAOYSA-N
XLogP3.48
TPSA61.84 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.37
LogP ≤ 53.48
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

1-N-[1-(4-chlorophenyl)ethyl]-2,3-dihydro-1H-indene-1,5-diamine
CID 79724744
1-N-[(1S)-1-phenylethyl]-2,3-dihydro-1H-indene-1,5-diamine
CID 81351089
1-N-[1-(3,4-dichlorophenyl)ethyl]-2,3-dihydro-1H-indene-1,5-diamine
CID 79736960
2-[(5-amino-2,3-dihydro-1H-inden-1-yl)amino]propane-1,3-diol
CID 79740783
6-[(5-amino-2,3-dihydro-1H-inden-1-yl)amino]pyridine-3-carbonitrile
CID 79742118
1-N-(1-methylsulfonylpropan-2-yl)-2,3-dihydro-1H-indene-1,5-diamine
CID 79741972
1-N-(1-methoxypropan-2-yl)-2,3-dihydro-1H-indene-1,5-diamine
CID 79735935
5-fluoro-N-[1-(4-methylphenyl)ethyl]-2,3-dihydro-1H-inden-1-amine
CID 115710200
4-[1-(4,5,6,7-tetrahydro-1-benzothiophen-4-ylamino)ethyl]benzonitrile
CID 62842476
4-[1-[(2-chloro-4,5,6,7-tetrahydro-1-benzothiophen-4-yl)amino]ethyl]benzonitrile
CID 82686782
5-bromo-N-[1-(4-fluorophenyl)ethyl]-2,3-dihydro-1H-inden-1-amine
CID 61070069
4-[1-(3,4-dihydro-2H-chromen-4-ylamino)ethyl]benzonitrile
CID 43692400

Frequently Asked Questions

What is the IUPAC name of 4-[1-[(5-amino-2,3-dihydro-1H-inden-1-yl)amino]ethyl]benzonitrile?
The IUPAC name of 4-[1-[(5-amino-2,3-dihydro-1H-inden-1-yl)amino]ethyl]benzonitrile (CID 79725526) is 4-[1-[(5-amino-2,3-dihydro-1H-inden-1-yl)amino]ethyl]benzonitrile.
What is the SMILES notation for 4-[1-[(5-amino-2,3-dihydro-1H-inden-1-yl)amino]ethyl]benzonitrile?
The canonical SMILES for 4-[1-[(5-amino-2,3-dihydro-1H-inden-1-yl)amino]ethyl]benzonitrile is CC(NC1CCc2cc(N)ccc21)c1ccc(C#N)cc1.
What is the InChIKey of 4-[1-[(5-amino-2,3-dihydro-1H-inden-1-yl)amino]ethyl]benzonitrile?
The InChIKey is KUXGIAFNQRPYQS-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19N3/c1-12(14-4-2-13(11-19)3-5-14)21-18-9-6-15-10-16(20)7-8-17(15)18/h2-5,7-8,10,12,18,21H,6,9,20H2,1H3.
What are the key properties of 4-[1-[(5-amino-2,3-dihydro-1H-inden-1-yl)amino]ethyl]benzonitrile?
4-[1-[(5-amino-2,3-dihydro-1H-inden-1-yl)amino]ethyl]benzonitrile has a molecular weight of 277.37 g/mol, XLogP of 3.48, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[1-[(5-amino-2,3-dihydro-1H-inden-1-yl)amino]ethyl]benzonitrile is sourced from PubChem (CID 79725526), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).