2-[[3-[(4-chlorophenyl)methoxy]-2-hydroxypropyl]-methylamino]acetonitrile

C13H17ClN2O2 — CID 110929641

IUPAC2-[[3-[(4-chlorophenyl)methoxy]-2-hydroxypropyl]-methylamino]acetonitrile
SMILESCN(CC#N)CC(O)COCc1ccc(Cl)cc1
InChIInChI=1S/C13H17ClN2O2/c1-16(7-6-15)8-13(17)10-18-9-11-2-4-12(14)5-3-11/h2-5,13,17H,7-10H2,1H3
InChIKeyYUADYYVPOCTRHU-UHFFFAOYSA-N
MW268.74 g/mol
LogP1.67
Rot. Bonds7

About 2-[[3-[(4-chlorophenyl)methoxy]-2-hydroxypropyl]-methylamino]acetonitrile

2-[[3-[(4-chlorophenyl)methoxy]-2-hydroxypropyl]-methylamino]acetonitrile (PubChem CID 110929641) has the molecular formula C13H17ClN2O2 and a molecular weight of 268.74 g/mol. Its IUPAC name is 2-[[3-[(4-chlorophenyl)methoxy]-2-hydroxypropyl]-methylamino]acetonitrile.

Molecular Properties

Compound Name2-[[3-[(4-chlorophenyl)methoxy]-2-hydroxypropyl]-methylamino]acetonitrile
PubChem CID110929641
Molecular FormulaC13H17ClN2O2
Molecular Weight268.74 g/mol
Exact Mass268.10
IUPAC Name2-[[3-[(4-chlorophenyl)methoxy]-2-hydroxypropyl]-methylamino]acetonitrile
SMILESCN(CC#N)CC(O)COCc1ccc(Cl)cc1
InChIInChI=1S/C13H17ClN2O2/c1-16(7-6-15)8-13(17)10-18-9-11-2-4-12(14)5-3-11/h2-5,13,17H,7-10H2,1H3
InChIKeyYUADYYVPOCTRHU-UHFFFAOYSA-N
XLogP1.67
TPSA56.49 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.74
LogP ≤ 51.67
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

(3S)-4-[(4-chlorophenyl)methoxy]-3-hydroxybutanenitrile
CID 71446146
1-[(4-chlorophenyl)methoxy]-3-[methyl-[(2-methyl-1,3-thiazol-4-yl)methyl]amino]propan-2-ol
CID 110908470
1-[methyl(propyl)amino]-3-phenylmethoxypropan-2-ol
CID 62064652
(2S)-1-[(4-chlorophenyl)methoxy]-3-[cyclohexyl(ethyl)amino]propan-2-ol
CID 2392576
(2R)-1-(tert-butylamino)-3-[(4-chlorophenyl)methoxy]propan-2-ol
CID 7024938
(2R)-1-[2-bromoprop-2-enyl(methyl)amino]-3-phenylmethoxypropan-2-ol
CID 95629005
(2S)-1-[2-chloroprop-2-enyl(methyl)amino]-3-phenylmethoxypropan-2-ol
CID 95629006
1-[3-(4-chlorophenyl)prop-2-ynyl-methylamino]-3-methoxypropan-2-ol
CID 111825607
2-[[3-[(4-chlorophenyl)methoxy]-2-hydroxypropyl]amino]-N,N-dimethylpropanamide
CID 61464816
1-[methyl(prop-2-enyl)amino]-3-phenylmethoxypropan-2-ol
CID 111333519
2-[(2-hydroxy-3-naphthalen-1-yloxypropyl)-methylamino]acetonitrile
CID 110929665
(2R)-1-[methyl(2,2,2-trifluoroethyl)amino]-3-phenylmethoxypropan-2-ol
CID 95356220

Frequently Asked Questions

What is the IUPAC name of 2-[[3-[(4-chlorophenyl)methoxy]-2-hydroxypropyl]-methylamino]acetonitrile?
The IUPAC name of 2-[[3-[(4-chlorophenyl)methoxy]-2-hydroxypropyl]-methylamino]acetonitrile (CID 110929641) is 2-[[3-[(4-chlorophenyl)methoxy]-2-hydroxypropyl]-methylamino]acetonitrile.
What is the SMILES notation for 2-[[3-[(4-chlorophenyl)methoxy]-2-hydroxypropyl]-methylamino]acetonitrile?
The canonical SMILES for 2-[[3-[(4-chlorophenyl)methoxy]-2-hydroxypropyl]-methylamino]acetonitrile is CN(CC#N)CC(O)COCc1ccc(Cl)cc1.
What is the InChIKey of 2-[[3-[(4-chlorophenyl)methoxy]-2-hydroxypropyl]-methylamino]acetonitrile?
The InChIKey is YUADYYVPOCTRHU-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17ClN2O2/c1-16(7-6-15)8-13(17)10-18-9-11-2-4-12(14)5-3-11/h2-5,13,17H,7-10H2,1H3.
What are the key properties of 2-[[3-[(4-chlorophenyl)methoxy]-2-hydroxypropyl]-methylamino]acetonitrile?
2-[[3-[(4-chlorophenyl)methoxy]-2-hydroxypropyl]-methylamino]acetonitrile has a molecular weight of 268.74 g/mol, XLogP of 1.67, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[3-[(4-chlorophenyl)methoxy]-2-hydroxypropyl]-methylamino]acetonitrile is sourced from PubChem (CID 110929641), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).