2-[(2-hydroxy-3-naphthalen-1-yloxypropyl)-methylamino]acetonitrile

C16H18N2O2 — CID 110929665

IUPAC2-[(2-hydroxy-3-naphthalen-1-yloxypropyl)-methylamino]acetonitrile
SMILESCN(CC#N)CC(O)COc1cccc2ccccc12
InChIInChI=1S/C16H18N2O2/c1-18(10-9-17)11-14(19)12-20-16-8-4-6-13-5-2-3-7-15(13)16/h2-8,14,19H,10-12H2,1H3
InChIKeyOFDGGMZTIHJAKF-UHFFFAOYSA-N
MW270.33 g/mol
LogP2.03
Rot. Bonds6

About 2-[(2-hydroxy-3-naphthalen-1-yloxypropyl)-methylamino]acetonitrile

2-[(2-hydroxy-3-naphthalen-1-yloxypropyl)-methylamino]acetonitrile (PubChem CID 110929665) has the molecular formula C16H18N2O2 and a molecular weight of 270.33 g/mol. Its IUPAC name is 2-[(2-hydroxy-3-naphthalen-1-yloxypropyl)-methylamino]acetonitrile.

Molecular Properties

Compound Name2-[(2-hydroxy-3-naphthalen-1-yloxypropyl)-methylamino]acetonitrile
PubChem CID110929665
Molecular FormulaC16H18N2O2
Molecular Weight270.33 g/mol
Exact Mass270.14
IUPAC Name2-[(2-hydroxy-3-naphthalen-1-yloxypropyl)-methylamino]acetonitrile
SMILESCN(CC#N)CC(O)COc1cccc2ccccc12
InChIInChI=1S/C16H18N2O2/c1-18(10-9-17)11-14(19)12-20-16-8-4-6-13-5-2-3-7-15(13)16/h2-8,14,19H,10-12H2,1H3
InChIKeyOFDGGMZTIHJAKF-UHFFFAOYSA-N
XLogP2.03
TPSA56.49 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500270.33
LogP ≤ 52.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-[(2-hydroxy-3-naphthalen-1-yloxypropyl)-propan-2-ylamino]acetonitrile
CID 110929469
1-[1,1,1,2,3,3,3-heptadeuteriopropan-2-yl-(2-hydroxy-3-naphthalen-1-yloxypropyl)amino]-3-naphthalen-1-yloxypropan-2-ol
CID 162641225
1-naphthalen-1-yloxyundecan-2-ol
CID 2793899
2-[(3-carbazol-9-yl-2-hydroxypropyl)-methylamino]acetonitrile
CID 110929658
1-[N-(2-hydroxyethyl)anilino]-3-naphthalen-1-yloxypropan-2-ol
CID 138959459
1-[2,2-diethoxyethyl(propan-2-yl)amino]-3-naphthalen-1-yloxypropan-2-ol
CID 21416658
(2S)-1-[2-methylsulfanylethyl(propan-2-yl)amino]-3-naphthalen-1-yloxypropan-2-ol
CID 54556253
4-amino-1-naphthalen-1-yloxybutan-2-ol
CID 86215876
1-[[2-[2-(hydroxymethyl)thiophen-3-yl]phenyl]methyl-methylamino]-3-naphthalen-1-yloxypropan-2-ol
CID 174479346
1-naphthalen-1-yloxy-3-(propan-2-ylamino)propan-2-ol;dihydrochloride
CID 23615940
(2-hydroxy-3-naphthalen-1-yloxypropyl)-propan-2-ylazanium chloride
CID 43834240
but-3-en-2-one;3-naphthalen-1-yloxypropane-1,2-diol
CID 21238595

Frequently Asked Questions

What is the IUPAC name of 2-[(2-hydroxy-3-naphthalen-1-yloxypropyl)-methylamino]acetonitrile?
The IUPAC name of 2-[(2-hydroxy-3-naphthalen-1-yloxypropyl)-methylamino]acetonitrile (CID 110929665) is 2-[(2-hydroxy-3-naphthalen-1-yloxypropyl)-methylamino]acetonitrile.
What is the SMILES notation for 2-[(2-hydroxy-3-naphthalen-1-yloxypropyl)-methylamino]acetonitrile?
The canonical SMILES for 2-[(2-hydroxy-3-naphthalen-1-yloxypropyl)-methylamino]acetonitrile is CN(CC#N)CC(O)COc1cccc2ccccc12.
What is the InChIKey of 2-[(2-hydroxy-3-naphthalen-1-yloxypropyl)-methylamino]acetonitrile?
The InChIKey is OFDGGMZTIHJAKF-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18N2O2/c1-18(10-9-17)11-14(19)12-20-16-8-4-6-13-5-2-3-7-15(13)16/h2-8,14,19H,10-12H2,1H3.
What are the key properties of 2-[(2-hydroxy-3-naphthalen-1-yloxypropyl)-methylamino]acetonitrile?
2-[(2-hydroxy-3-naphthalen-1-yloxypropyl)-methylamino]acetonitrile has a molecular weight of 270.33 g/mol, XLogP of 2.03, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2-hydroxy-3-naphthalen-1-yloxypropyl)-methylamino]acetonitrile is sourced from PubChem (CID 110929665), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).