4-[(1-amino-2,3-dihydro-1H-inden-4-yl)oxymethyl]-3-methylbenzonitrile

C18H18N2O — CID 114479486

IUPAC4-[(1-amino-2,3-dihydro-1H-inden-4-yl)oxymethyl]-3-methylbenzonitrile
SMILESCc1cc(C#N)ccc1COc1cccc2c1CCC2N
InChIInChI=1S/C18H18N2O/c1-12-9-13(10-19)5-6-14(12)11-21-18-4-2-3-15-16(18)7-8-17(15)20/h2-6,9,17H,7-8,11,20H2,1H3
InChIKeyBZIRPQHLFVGDMF-UHFFFAOYSA-N
MW278.36 g/mol
LogP3.39
Rot. Bonds3

About 4-[(1-amino-2,3-dihydro-1H-inden-4-yl)oxymethyl]-3-methylbenzonitrile

4-[(1-amino-2,3-dihydro-1H-inden-4-yl)oxymethyl]-3-methylbenzonitrile (PubChem CID 114479486) has the molecular formula C18H18N2O and a molecular weight of 278.36 g/mol. Its IUPAC name is 4-[(1-amino-2,3-dihydro-1H-inden-4-yl)oxymethyl]-3-methylbenzonitrile.

Molecular Properties

Compound Name4-[(1-amino-2,3-dihydro-1H-inden-4-yl)oxymethyl]-3-methylbenzonitrile
PubChem CID114479486
Molecular FormulaC18H18N2O
Molecular Weight278.36 g/mol
Exact Mass278.14
IUPAC Name4-[(1-amino-2,3-dihydro-1H-inden-4-yl)oxymethyl]-3-methylbenzonitrile
SMILESCc1cc(C#N)ccc1COc1cccc2c1CCC2N
InChIInChI=1S/C18H18N2O/c1-12-9-13(10-19)5-6-14(12)11-21-18-4-2-3-15-16(18)7-8-17(15)20/h2-6,9,17H,7-8,11,20H2,1H3
InChIKeyBZIRPQHLFVGDMF-UHFFFAOYSA-N
XLogP3.39
TPSA59.04 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.36
LogP ≤ 53.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

4-[(1-hydroxy-2,3-dihydro-1H-inden-4-yl)oxymethyl]-3-methylbenzonitrile
CID 114484277
4-[(1-amino-2,3-dihydro-1H-inden-4-yl)oxymethyl]-3-fluorobenzonitrile
CID 63090985
3-[(1-amino-2,3-dihydro-1H-inden-4-yl)oxymethyl]-2-fluorobenzonitrile
CID 107114252
3-fluoro-4-[(1-hydroxy-2,3-dihydro-1H-inden-4-yl)oxymethyl]benzonitrile
CID 60728066
5-[(5-fluoro-2-methylphenyl)methoxy]-1,2,3,4-tetrahydronaphthalen-1-amine
CID 105370357
4-[(2,6-dimethoxyphenoxy)methyl]-3-methylbenzonitrile
CID 114481454
4-[(2-amino-3-pyridinyl)oxymethyl]-3-methylbenzonitrile
CID 114478972
5-[(2,4-difluorophenyl)methoxy]-1,2,3,4-tetrahydronaphthalen-1-amine
CID 65454214
4-[[2-(1-aminoethyl)phenoxy]methyl]-3-methylbenzonitrile
CID 114479449
3-methyl-4-[[2-(methylaminomethyl)phenoxy]methyl]benzonitrile
CID 114479464
4-[(3-cyanophenoxy)methyl]-3-methylbenzonitrile
CID 114481500
4-[(3-methoxyphenyl)methoxy]-2,3-dihydro-1H-inden-1-amine
CID 63091349

Frequently Asked Questions

What is the IUPAC name of 4-[(1-amino-2,3-dihydro-1H-inden-4-yl)oxymethyl]-3-methylbenzonitrile?
The IUPAC name of 4-[(1-amino-2,3-dihydro-1H-inden-4-yl)oxymethyl]-3-methylbenzonitrile (CID 114479486) is 4-[(1-amino-2,3-dihydro-1H-inden-4-yl)oxymethyl]-3-methylbenzonitrile.
What is the SMILES notation for 4-[(1-amino-2,3-dihydro-1H-inden-4-yl)oxymethyl]-3-methylbenzonitrile?
The canonical SMILES for 4-[(1-amino-2,3-dihydro-1H-inden-4-yl)oxymethyl]-3-methylbenzonitrile is Cc1cc(C#N)ccc1COc1cccc2c1CCC2N.
What is the InChIKey of 4-[(1-amino-2,3-dihydro-1H-inden-4-yl)oxymethyl]-3-methylbenzonitrile?
The InChIKey is BZIRPQHLFVGDMF-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18N2O/c1-12-9-13(10-19)5-6-14(12)11-21-18-4-2-3-15-16(18)7-8-17(15)20/h2-6,9,17H,7-8,11,20H2,1H3.
What are the key properties of 4-[(1-amino-2,3-dihydro-1H-inden-4-yl)oxymethyl]-3-methylbenzonitrile?
4-[(1-amino-2,3-dihydro-1H-inden-4-yl)oxymethyl]-3-methylbenzonitrile has a molecular weight of 278.36 g/mol, XLogP of 3.39, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(1-amino-2,3-dihydro-1H-inden-4-yl)oxymethyl]-3-methylbenzonitrile is sourced from PubChem (CID 114479486), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).