2-[butyl(pyrrolidin-2-ylmethyl)amino]-6-methylsulfanylbenzonitrile

C17H25N3S — CID 106620311

IUPAC2-[butyl(pyrrolidin-2-ylmethyl)amino]-6-methylsulfanylbenzonitrile
SMILESCCCCN(CC1CCCN1)c1cccc(SC)c1C#N
InChIInChI=1S/C17H25N3S/c1-3-4-11-20(13-14-7-6-10-19-14)16-8-5-9-17(21-2)15(16)12-18/h5,8-9,14,19H,3-4,6-7,10-11,13H2,1-2H3
InChIKeyZTMNYYRHOWGMQB-UHFFFAOYSA-N
MW303.47 g/mol
LogP3.64
Rot. Bonds7

About 2-[butyl(pyrrolidin-2-ylmethyl)amino]-6-methylsulfanylbenzonitrile

2-[butyl(pyrrolidin-2-ylmethyl)amino]-6-methylsulfanylbenzonitrile (PubChem CID 106620311) has the molecular formula C17H25N3S and a molecular weight of 303.47 g/mol. Its IUPAC name is 2-[butyl(pyrrolidin-2-ylmethyl)amino]-6-methylsulfanylbenzonitrile.

Molecular Properties

Compound Name2-[butyl(pyrrolidin-2-ylmethyl)amino]-6-methylsulfanylbenzonitrile
PubChem CID106620311
Molecular FormulaC17H25N3S
Molecular Weight303.47 g/mol
Exact Mass303.18
IUPAC Name2-[butyl(pyrrolidin-2-ylmethyl)amino]-6-methylsulfanylbenzonitrile
SMILESCCCCN(CC1CCCN1)c1cccc(SC)c1C#N
InChIInChI=1S/C17H25N3S/c1-3-4-11-20(13-14-7-6-10-19-14)16-8-5-9-17(21-2)15(16)12-18/h5,8-9,14,19H,3-4,6-7,10-11,13H2,1-2H3
InChIKeyZTMNYYRHOWGMQB-UHFFFAOYSA-N
XLogP3.64
TPSA39.06 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.47
LogP ≤ 53.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-bromo-6-[ethyl(piperidin-2-ylmethyl)amino]benzonitrile
CID 106641728
N-butyl-N-(pyrrolidin-2-ylmethyl)aniline
CID 64585394
2-methylsulfanyl-6-(pyrrolidin-2-ylmethylamino)benzonitrile
CID 113385999
N-butyl-2-methylsulfanyl-N-(pyrrolidin-2-ylmethyl)benzamide
CID 106612084
N-butyl-N-[[(2S)-piperidin-2-yl]methyl]aniline
CID 112736831
2-[butyl(pyrrolidin-2-ylmethyl)amino]-6-methylpyrimidine-4-carbonitrile
CID 107552777
N-butyl-6-ethoxy-N-(pyrrolidin-2-ylmethyl)pyridin-2-amine
CID 106620441
3-chloro-4-[propyl(pyrrolidin-2-ylmethyl)amino]benzonitrile
CID 106619552
3-fluoro-4-[piperidin-2-ylmethyl(propyl)amino]benzonitrile
CID 106642506
N-butyl-N-(pyrrolidin-2-ylmethyl)-4-(trifluoromethyl)aniline
CID 106620257
3,5-difluoro-4-[propyl(pyrrolidin-2-ylmethyl)amino]benzonitrile
CID 106619820
N-butyl-3-chloro-N-(pyrrolidin-2-ylmethyl)pyridin-2-amine
CID 106620455

Frequently Asked Questions

What is the IUPAC name of 2-[butyl(pyrrolidin-2-ylmethyl)amino]-6-methylsulfanylbenzonitrile?
The IUPAC name of 2-[butyl(pyrrolidin-2-ylmethyl)amino]-6-methylsulfanylbenzonitrile (CID 106620311) is 2-[butyl(pyrrolidin-2-ylmethyl)amino]-6-methylsulfanylbenzonitrile.
What is the SMILES notation for 2-[butyl(pyrrolidin-2-ylmethyl)amino]-6-methylsulfanylbenzonitrile?
The canonical SMILES for 2-[butyl(pyrrolidin-2-ylmethyl)amino]-6-methylsulfanylbenzonitrile is CCCCN(CC1CCCN1)c1cccc(SC)c1C#N.
What is the InChIKey of 2-[butyl(pyrrolidin-2-ylmethyl)amino]-6-methylsulfanylbenzonitrile?
The InChIKey is ZTMNYYRHOWGMQB-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H25N3S/c1-3-4-11-20(13-14-7-6-10-19-14)16-8-5-9-17(21-2)15(16)12-18/h5,8-9,14,19H,3-4,6-7,10-11,13H2,1-2H3.
What are the key properties of 2-[butyl(pyrrolidin-2-ylmethyl)amino]-6-methylsulfanylbenzonitrile?
2-[butyl(pyrrolidin-2-ylmethyl)amino]-6-methylsulfanylbenzonitrile has a molecular weight of 303.47 g/mol, XLogP of 3.64, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[butyl(pyrrolidin-2-ylmethyl)amino]-6-methylsulfanylbenzonitrile is sourced from PubChem (CID 106620311), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).