2-[3-[(2,3-dihydro-1H-inden-2-ylamino)methyl]phenoxy]acetonitrile

C18H18N2O — CID 103902231

IUPAC2-[3-[(2,3-dihydro-1H-inden-2-ylamino)methyl]phenoxy]acetonitrile
SMILESN#CCOc1cccc(CNC2Cc3ccccc3C2)c1
InChIInChI=1S/C18H18N2O/c19-8-9-21-18-7-3-4-14(10-18)13-20-17-11-15-5-1-2-6-16(15)12-17/h1-7,10,17,20H,9,11-13H2
InChIKeyXBRHRDYOROQWBV-UHFFFAOYSA-N
MW278.36 g/mol
LogP2.85
Rot. Bonds5

About 2-[3-[(2,3-dihydro-1H-inden-2-ylamino)methyl]phenoxy]acetonitrile

2-[3-[(2,3-dihydro-1H-inden-2-ylamino)methyl]phenoxy]acetonitrile (PubChem CID 103902231) has the molecular formula C18H18N2O and a molecular weight of 278.36 g/mol. Its IUPAC name is 2-[3-[(2,3-dihydro-1H-inden-2-ylamino)methyl]phenoxy]acetonitrile.

Molecular Properties

Compound Name2-[3-[(2,3-dihydro-1H-inden-2-ylamino)methyl]phenoxy]acetonitrile
PubChem CID103902231
Molecular FormulaC18H18N2O
Molecular Weight278.36 g/mol
Exact Mass278.14
IUPAC Name2-[3-[(2,3-dihydro-1H-inden-2-ylamino)methyl]phenoxy]acetonitrile
SMILESN#CCOc1cccc(CNC2Cc3ccccc3C2)c1
InChIInChI=1S/C18H18N2O/c19-8-9-21-18-7-3-4-14(10-18)13-20-17-11-15-5-1-2-6-16(15)12-17/h1-7,10,17,20H,9,11-13H2
InChIKeyXBRHRDYOROQWBV-UHFFFAOYSA-N
XLogP2.85
TPSA45.05 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.36
LogP ≤ 52.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

2-[3-[[(5-oxopyrrolidin-3-yl)amino]methyl]phenoxy]acetonitrile
CID 106184192
2-[3-[[(3-methylcyclopentyl)amino]methyl]phenoxy]acetonitrile
CID 113243187
2-[3-[[(2-methylcyclopropyl)amino]methyl]phenoxy]acetonitrile
CID 62396714
4-[[3-(cyanomethoxy)phenyl]methylamino]cyclohexane-1-carboxamide
CID 43791650
2-[2-[(2,3-dihydro-1H-inden-2-ylamino)methyl]phenoxy]acetonitrile
CID 107849941
2-[3-[(cyclopropylmethylamino)methyl]phenoxy]acetonitrile
CID 43756743
2-[3-[[(3-methoxyphenyl)methylamino]methyl]phenoxy]acetonitrile
CID 60874118
N-[(3-prop-2-ynoxyphenyl)methyl]cyclohexanamine
CID 94074251
N-[(3-cyclopropylphenyl)methyl]-2,3-dihydro-1H-inden-2-amine
CID 107849884
2-[3-[(oxan-4-ylmethylamino)methyl]phenoxy]acetonitrile
CID 63725761
N-[[3-[2-(dimethylamino)ethoxy]phenyl]methyl]-3,4-dihydro-2H-chromen-3-amine
CID 45221693
(1R)-N-[[3-(cyanomethoxy)phenyl]methyl]-3,4-dihydro-1H-isothiochromene-1-carboxamide
CID 96563405

Frequently Asked Questions

What is the IUPAC name of 2-[3-[(2,3-dihydro-1H-inden-2-ylamino)methyl]phenoxy]acetonitrile?
The IUPAC name of 2-[3-[(2,3-dihydro-1H-inden-2-ylamino)methyl]phenoxy]acetonitrile (CID 103902231) is 2-[3-[(2,3-dihydro-1H-inden-2-ylamino)methyl]phenoxy]acetonitrile.
What is the SMILES notation for 2-[3-[(2,3-dihydro-1H-inden-2-ylamino)methyl]phenoxy]acetonitrile?
The canonical SMILES for 2-[3-[(2,3-dihydro-1H-inden-2-ylamino)methyl]phenoxy]acetonitrile is N#CCOc1cccc(CNC2Cc3ccccc3C2)c1.
What is the InChIKey of 2-[3-[(2,3-dihydro-1H-inden-2-ylamino)methyl]phenoxy]acetonitrile?
The InChIKey is XBRHRDYOROQWBV-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18N2O/c19-8-9-21-18-7-3-4-14(10-18)13-20-17-11-15-5-1-2-6-16(15)12-17/h1-7,10,17,20H,9,11-13H2.
What are the key properties of 2-[3-[(2,3-dihydro-1H-inden-2-ylamino)methyl]phenoxy]acetonitrile?
2-[3-[(2,3-dihydro-1H-inden-2-ylamino)methyl]phenoxy]acetonitrile has a molecular weight of 278.36 g/mol, XLogP of 2.85, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[(2,3-dihydro-1H-inden-2-ylamino)methyl]phenoxy]acetonitrile is sourced from PubChem (CID 103902231), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).