2-[butyl(2-hydroxyethyl)amino]benzonitrile

C13H18N2O — CID 61448491

IUPAC2-[butyl(2-hydroxyethyl)amino]benzonitrile
SMILESCCCCN(CCO)c1ccccc1C#N
InChIInChI=1S/C13H18N2O/c1-2-3-8-15(9-10-16)13-7-5-4-6-12(13)11-14/h4-7,16H,2-3,8-10H2,1H3
InChIKeyMHOBCMSINBJKOK-UHFFFAOYSA-N
MW218.30 g/mol
LogP2.16
Rot. Bonds6

About 2-[butyl(2-hydroxyethyl)amino]benzonitrile

2-[butyl(2-hydroxyethyl)amino]benzonitrile (PubChem CID 61448491) has the molecular formula C13H18N2O and a molecular weight of 218.30 g/mol. Its IUPAC name is 2-[butyl(2-hydroxyethyl)amino]benzonitrile.

Molecular Properties

Compound Name2-[butyl(2-hydroxyethyl)amino]benzonitrile
PubChem CID61448491
Molecular FormulaC13H18N2O
Molecular Weight218.30 g/mol
Exact Mass218.14
IUPAC Name2-[butyl(2-hydroxyethyl)amino]benzonitrile
SMILESCCCCN(CCO)c1ccccc1C#N
InChIInChI=1S/C13H18N2O/c1-2-3-8-15(9-10-16)13-7-5-4-6-12(13)11-14/h4-7,16H,2-3,8-10H2,1H3
InChIKeyMHOBCMSINBJKOK-UHFFFAOYSA-N
XLogP2.16
TPSA47.26 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500218.30
LogP ≤ 52.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

2-[ethyl(propyl)amino]benzonitrile
CID 43268868
2-[bis(2-cyanoethyl)amino]benzonitrile
CID 59557664
2-amino-3-[ethyl(2-hydroxyethyl)amino]benzonitrile
CID 104716390
2-(2-cyano-N-propylanilino)acetic acid
CID 61009108
4-chloro-2-(dibutylamino)benzonitrile
CID 63510927
2-[3-hydroxypropyl(propan-2-yl)amino]benzonitrile
CID 61147832
3-(2-cyano-N-propylanilino)-2-methylpropanoic acid
CID 82317874
2-chloro-6-[2-hydroxyethyl(propyl)amino]benzonitrile
CID 62497864
2-[1-hydroxypropan-2-yl(methyl)amino]benzonitrile
CID 104551916
3-[2-cyano-N-[2-(dimethylamino)ethyl]anilino]propanoic acid
CID 82319824
2-[butyl(ethyl)amino]-3-methylbenzonitrile
CID 107106343
2-[2-ethyl-N-(2-hydroxyethyl)anilino]ethanol
CID 21391330

Frequently Asked Questions

What is the IUPAC name of 2-[butyl(2-hydroxyethyl)amino]benzonitrile?
The IUPAC name of 2-[butyl(2-hydroxyethyl)amino]benzonitrile (CID 61448491) is 2-[butyl(2-hydroxyethyl)amino]benzonitrile.
What is the SMILES notation for 2-[butyl(2-hydroxyethyl)amino]benzonitrile?
The canonical SMILES for 2-[butyl(2-hydroxyethyl)amino]benzonitrile is CCCCN(CCO)c1ccccc1C#N.
What is the InChIKey of 2-[butyl(2-hydroxyethyl)amino]benzonitrile?
The InChIKey is MHOBCMSINBJKOK-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18N2O/c1-2-3-8-15(9-10-16)13-7-5-4-6-12(13)11-14/h4-7,16H,2-3,8-10H2,1H3.
What are the key properties of 2-[butyl(2-hydroxyethyl)amino]benzonitrile?
2-[butyl(2-hydroxyethyl)amino]benzonitrile has a molecular weight of 218.30 g/mol, XLogP of 2.16, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[butyl(2-hydroxyethyl)amino]benzonitrile is sourced from PubChem (CID 61448491), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).