2-[cyclobutyl(3-hydroxypropyl)amino]-6-ethylsulfanylbenzonitrile

C16H22N2OS — CID 102862337

IUPAC2-[cyclobutyl(3-hydroxypropyl)amino]-6-ethylsulfanylbenzonitrile
SMILESCCSc1cccc(N(CCCO)C2CCC2)c1C#N
InChIInChI=1S/C16H22N2OS/c1-2-20-16-9-4-8-15(14(16)12-17)18(10-5-11-19)13-6-3-7-13/h4,8-9,13,19H,2-3,5-7,10-11H2,1H3
InChIKeyFZKUXPYKMMTPJK-UHFFFAOYSA-N
MW290.43 g/mol
LogP3.41
Rot. Bonds7

About 2-[cyclobutyl(3-hydroxypropyl)amino]-6-ethylsulfanylbenzonitrile

2-[cyclobutyl(3-hydroxypropyl)amino]-6-ethylsulfanylbenzonitrile (PubChem CID 102862337) has the molecular formula C16H22N2OS and a molecular weight of 290.43 g/mol. Its IUPAC name is 2-[cyclobutyl(3-hydroxypropyl)amino]-6-ethylsulfanylbenzonitrile.

Molecular Properties

Compound Name2-[cyclobutyl(3-hydroxypropyl)amino]-6-ethylsulfanylbenzonitrile
PubChem CID102862337
Molecular FormulaC16H22N2OS
Molecular Weight290.43 g/mol
Exact Mass290.15
IUPAC Name2-[cyclobutyl(3-hydroxypropyl)amino]-6-ethylsulfanylbenzonitrile
SMILESCCSc1cccc(N(CCCO)C2CCC2)c1C#N
InChIInChI=1S/C16H22N2OS/c1-2-20-16-9-4-8-15(14(16)12-17)18(10-5-11-19)13-6-3-7-13/h4,8-9,13,19H,2-3,5-7,10-11H2,1H3
InChIKeyFZKUXPYKMMTPJK-UHFFFAOYSA-N
XLogP3.41
TPSA47.26 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.43
LogP ≤ 53.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-[3-aminopropyl(methyl)amino]-6-ethylsulfanylbenzonitrile
CID 113386029
1-[2-[cyclobutyl(3-hydroxypropyl)amino]phenyl]propan-1-ol
CID 102864135
2-[cyclopentyl(ethyl)amino]-6-fluorobenzonitrile
CID 78958816
2-[cyclobutyl(3-hydroxypropyl)amino]-4-methylbenzonitrile
CID 102862350
4-[cyclobutyl(3-hydroxypropyl)amino]-3-fluorobenzonitrile
CID 102846700
3-[cyclobutyl(3-hydroxypropyl)amino]-4-[(1S)-1-hydroxyethyl]benzonitrile
CID 102864207
3-(2-amino-N-cyclobutyl-3-fluoroanilino)propan-1-ol
CID 102859346
3-[N-cyclobutyl-2-[(propan-2-ylamino)methyl]anilino]propan-1-ol
CID 102864690
2-amino-3-[cyclopentyl(2-hydroxyethyl)amino]benzonitrile
CID 104716539
3-[cyclobutyl(3-hydroxypropyl)amino]pyridazine-4-carbonitrile
CID 102862313
2-bromo-4-[cyclobutyl(3-hydroxypropyl)amino]-3-fluorobenzonitrile
CID 107534119
2-ethylsulfanyl-6-[2-(hydroxymethyl)azepan-1-yl]benzonitrile
CID 116634724

Frequently Asked Questions

What is the IUPAC name of 2-[cyclobutyl(3-hydroxypropyl)amino]-6-ethylsulfanylbenzonitrile?
The IUPAC name of 2-[cyclobutyl(3-hydroxypropyl)amino]-6-ethylsulfanylbenzonitrile (CID 102862337) is 2-[cyclobutyl(3-hydroxypropyl)amino]-6-ethylsulfanylbenzonitrile.
What is the SMILES notation for 2-[cyclobutyl(3-hydroxypropyl)amino]-6-ethylsulfanylbenzonitrile?
The canonical SMILES for 2-[cyclobutyl(3-hydroxypropyl)amino]-6-ethylsulfanylbenzonitrile is CCSc1cccc(N(CCCO)C2CCC2)c1C#N.
What is the InChIKey of 2-[cyclobutyl(3-hydroxypropyl)amino]-6-ethylsulfanylbenzonitrile?
The InChIKey is FZKUXPYKMMTPJK-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22N2OS/c1-2-20-16-9-4-8-15(14(16)12-17)18(10-5-11-19)13-6-3-7-13/h4,8-9,13,19H,2-3,5-7,10-11H2,1H3.
What are the key properties of 2-[cyclobutyl(3-hydroxypropyl)amino]-6-ethylsulfanylbenzonitrile?
2-[cyclobutyl(3-hydroxypropyl)amino]-6-ethylsulfanylbenzonitrile has a molecular weight of 290.43 g/mol, XLogP of 3.41, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[cyclobutyl(3-hydroxypropyl)amino]-6-ethylsulfanylbenzonitrile is sourced from PubChem (CID 102862337), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).