2-[cyanomethyl-[2-hydroxy-2-(3-methoxyphenyl)ethyl]amino]acetonitrile

C13H15N3O2 — CID 81137106

IUPAC2-[cyanomethyl-[2-hydroxy-2-(3-methoxyphenyl)ethyl]amino]acetonitrile
SMILESCOc1cccc(C(O)CN(CC#N)CC#N)c1
InChIInChI=1S/C13H15N3O2/c1-18-12-4-2-3-11(9-12)13(17)10-16(7-5-14)8-6-15/h2-4,9,13,17H,7-8,10H2,1H3
InChIKeyBCVNYRPLALFJPC-UHFFFAOYSA-N
MW245.28 g/mol
LogP1.08
Rot. Bonds6

About 2-[cyanomethyl-[2-hydroxy-2-(3-methoxyphenyl)ethyl]amino]acetonitrile

2-[cyanomethyl-[2-hydroxy-2-(3-methoxyphenyl)ethyl]amino]acetonitrile (PubChem CID 81137106) has the molecular formula C13H15N3O2 and a molecular weight of 245.28 g/mol. Its IUPAC name is 2-[cyanomethyl-[2-hydroxy-2-(3-methoxyphenyl)ethyl]amino]acetonitrile.

Molecular Properties

Compound Name2-[cyanomethyl-[2-hydroxy-2-(3-methoxyphenyl)ethyl]amino]acetonitrile
PubChem CID81137106
Molecular FormulaC13H15N3O2
Molecular Weight245.28 g/mol
Exact Mass245.12
IUPAC Name2-[cyanomethyl-[2-hydroxy-2-(3-methoxyphenyl)ethyl]amino]acetonitrile
SMILESCOc1cccc(C(O)CN(CC#N)CC#N)c1
InChIInChI=1S/C13H15N3O2/c1-18-12-4-2-3-11(9-12)13(17)10-16(7-5-14)8-6-15/h2-4,9,13,17H,7-8,10H2,1H3
InChIKeyBCVNYRPLALFJPC-UHFFFAOYSA-N
XLogP1.08
TPSA80.28 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500245.28
LogP ≤ 51.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

2-[2-aminoethyl(ethyl)amino]-1-(3-methoxyphenyl)ethanol
CID 114231232
2-[2-hydroxyethyl(2-methoxyethyl)amino]-1-(3-methoxyphenyl)ethanol
CID 115629672
2-[cyclopropylmethyl(ethyl)amino]-1-(3-methoxyphenyl)ethanol
CID 63954429
2-[2-hydroxyethyl(prop-2-enyl)amino]-1-(3-methoxyphenyl)ethanol
CID 113237463
1-[[2-hydroxy-2-(3-methoxyphenyl)ethyl]-methylamino]-3-methoxypropan-2-ol
CID 79006411
1-(3-methoxyphenyl)butan-1-ol
CID 2793894
(3R)-3-(3-methoxyphenyl)butanenitrile
CID 102340141
3-(dimethylamino)-2-(3-methoxyphenyl)propanenitrile
CID 82076986
2-[azetidin-3-yl(methyl)amino]-1-(3-methoxyphenyl)ethanol
CID 81133808
1-(3-methoxyphenyl)pentane-1,4-diol
CID 81134047
1-(3-methoxyphenyl)-3,3-dimethylbutan-1-ol
CID 63892362
(4R)-4-hydroxy-4-(3-methoxyphenyl)butan-2-one
CID 101411477

Frequently Asked Questions

What is the IUPAC name of 2-[cyanomethyl-[2-hydroxy-2-(3-methoxyphenyl)ethyl]amino]acetonitrile?
The IUPAC name of 2-[cyanomethyl-[2-hydroxy-2-(3-methoxyphenyl)ethyl]amino]acetonitrile (CID 81137106) is 2-[cyanomethyl-[2-hydroxy-2-(3-methoxyphenyl)ethyl]amino]acetonitrile.
What is the SMILES notation for 2-[cyanomethyl-[2-hydroxy-2-(3-methoxyphenyl)ethyl]amino]acetonitrile?
The canonical SMILES for 2-[cyanomethyl-[2-hydroxy-2-(3-methoxyphenyl)ethyl]amino]acetonitrile is COc1cccc(C(O)CN(CC#N)CC#N)c1.
What is the InChIKey of 2-[cyanomethyl-[2-hydroxy-2-(3-methoxyphenyl)ethyl]amino]acetonitrile?
The InChIKey is BCVNYRPLALFJPC-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15N3O2/c1-18-12-4-2-3-11(9-12)13(17)10-16(7-5-14)8-6-15/h2-4,9,13,17H,7-8,10H2,1H3.
What are the key properties of 2-[cyanomethyl-[2-hydroxy-2-(3-methoxyphenyl)ethyl]amino]acetonitrile?
2-[cyanomethyl-[2-hydroxy-2-(3-methoxyphenyl)ethyl]amino]acetonitrile has a molecular weight of 245.28 g/mol, XLogP of 1.08, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[cyanomethyl-[2-hydroxy-2-(3-methoxyphenyl)ethyl]amino]acetonitrile is sourced from PubChem (CID 81137106), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).