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

C18H22N2O2 — CID 110929469

IUPAC2-[(2-hydroxy-3-naphthalen-1-yloxypropyl)-propan-2-ylamino]acetonitrile
SMILESCC(C)N(CC#N)CC(O)COc1cccc2ccccc12
InChIInChI=1S/C18H22N2O2/c1-14(2)20(11-10-19)12-16(21)13-22-18-9-5-7-15-6-3-4-8-17(15)18/h3-9,14,16,21H,11-13H2,1-2H3
InChIKeyBAYQOQXUMMTOPJ-UHFFFAOYSA-N
MW298.39 g/mol
LogP2.81
Rot. Bonds7

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

2-[(2-hydroxy-3-naphthalen-1-yloxypropyl)-propan-2-ylamino]acetonitrile (PubChem CID 110929469) has the molecular formula C18H22N2O2 and a molecular weight of 298.39 g/mol. Its IUPAC name is 2-[(2-hydroxy-3-naphthalen-1-yloxypropyl)-propan-2-ylamino]acetonitrile.

Molecular Properties

Compound Name2-[(2-hydroxy-3-naphthalen-1-yloxypropyl)-propan-2-ylamino]acetonitrile
PubChem CID110929469
Molecular FormulaC18H22N2O2
Molecular Weight298.39 g/mol
Exact Mass298.17
IUPAC Name2-[(2-hydroxy-3-naphthalen-1-yloxypropyl)-propan-2-ylamino]acetonitrile
SMILESCC(C)N(CC#N)CC(O)COc1cccc2ccccc12
InChIInChI=1S/C18H22N2O2/c1-14(2)20(11-10-19)12-16(21)13-22-18-9-5-7-15-6-3-4-8-17(15)18/h3-9,14,16,21H,11-13H2,1-2H3
InChIKeyBAYQOQXUMMTOPJ-UHFFFAOYSA-N
XLogP2.81
TPSA56.49 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.39
LogP ≤ 52.81
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)-methylamino]acetonitrile
CID 110929665
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
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
(2S)-1-[[(2S)-2-hydroxy-3-(1H-indol-4-yloxy)propyl]-propan-2-ylamino]-3-(1H-indol-4-yloxy)propan-2-ol
CID 95162634
3-[[(2-hydroxy-3-naphthalen-1-yloxypropyl)-propan-2-ylcarbamoyl]amino]propanoic acid
CID 122018992
4-(dihydroxyamino)oxy-N-(2-hydroxy-3-naphthalen-1-yloxypropyl)-N-propan-2-ylbutanamide
CID 89013616
1-[(2R)-2-hydroxy-3-naphthalen-1-yloxypropyl]-3-(2-phenylethyl)-1-propan-2-ylurea
CID 52521276
1-naphthalen-1-yloxyundecan-2-ol
CID 2793899
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
N-[(2S)-2-hydroxy-3-naphthalen-1-yloxypropyl]-3,5-dinitro-N-propan-2-ylbenzamide
CID 165341790

Frequently Asked Questions

What is the IUPAC name of 2-[(2-hydroxy-3-naphthalen-1-yloxypropyl)-propan-2-ylamino]acetonitrile?
The IUPAC name of 2-[(2-hydroxy-3-naphthalen-1-yloxypropyl)-propan-2-ylamino]acetonitrile (CID 110929469) is 2-[(2-hydroxy-3-naphthalen-1-yloxypropyl)-propan-2-ylamino]acetonitrile.
What is the SMILES notation for 2-[(2-hydroxy-3-naphthalen-1-yloxypropyl)-propan-2-ylamino]acetonitrile?
The canonical SMILES for 2-[(2-hydroxy-3-naphthalen-1-yloxypropyl)-propan-2-ylamino]acetonitrile is CC(C)N(CC#N)CC(O)COc1cccc2ccccc12.
What is the InChIKey of 2-[(2-hydroxy-3-naphthalen-1-yloxypropyl)-propan-2-ylamino]acetonitrile?
The InChIKey is BAYQOQXUMMTOPJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22N2O2/c1-14(2)20(11-10-19)12-16(21)13-22-18-9-5-7-15-6-3-4-8-17(15)18/h3-9,14,16,21H,11-13H2,1-2H3.
What are the key properties of 2-[(2-hydroxy-3-naphthalen-1-yloxypropyl)-propan-2-ylamino]acetonitrile?
2-[(2-hydroxy-3-naphthalen-1-yloxypropyl)-propan-2-ylamino]acetonitrile has a molecular weight of 298.39 g/mol, XLogP of 2.81, 7 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)-propan-2-ylamino]acetonitrile is sourced from PubChem (CID 110929469), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).