2-(cyclopropylamino)-2-methyl-4-[(2-methylphenyl)methylsulfanyl]butanenitrile

C16H22N2S — CID 55113068

IUPAC2-(cyclopropylamino)-2-methyl-4-[(2-methylphenyl)methylsulfanyl]butanenitrile
SMILESCc1ccccc1CSCCC(C)(C#N)NC1CC1
InChIInChI=1S/C16H22N2S/c1-13-5-3-4-6-14(13)11-19-10-9-16(2,12-17)18-15-7-8-15/h3-6,15,18H,7-11H2,1-2H3
InChIKeyCSIVIQWJKDXSKM-UHFFFAOYSA-N
MW274.43 g/mol
LogP3.65
Rot. Bonds7

About 2-(cyclopropylamino)-2-methyl-4-[(2-methylphenyl)methylsulfanyl]butanenitrile

2-(cyclopropylamino)-2-methyl-4-[(2-methylphenyl)methylsulfanyl]butanenitrile (PubChem CID 55113068) has the molecular formula C16H22N2S and a molecular weight of 274.43 g/mol. Its IUPAC name is 2-(cyclopropylamino)-2-methyl-4-[(2-methylphenyl)methylsulfanyl]butanenitrile.

Molecular Properties

Compound Name2-(cyclopropylamino)-2-methyl-4-[(2-methylphenyl)methylsulfanyl]butanenitrile
PubChem CID55113068
Molecular FormulaC16H22N2S
Molecular Weight274.43 g/mol
Exact Mass274.15
IUPAC Name2-(cyclopropylamino)-2-methyl-4-[(2-methylphenyl)methylsulfanyl]butanenitrile
SMILESCc1ccccc1CSCCC(C)(C#N)NC1CC1
InChIInChI=1S/C16H22N2S/c1-13-5-3-4-6-14(13)11-19-10-9-16(2,12-17)18-15-7-8-15/h3-6,15,18H,7-11H2,1-2H3
InChIKeyCSIVIQWJKDXSKM-UHFFFAOYSA-N
XLogP3.65
TPSA35.82 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.43
LogP ≤ 53.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-(cyclopropylamino)-2-methyl-4-[(3-methylphenyl)methylsulfanyl]butanenitrile
CID 62765559
5-[(2-chlorophenyl)methylsulfanyl]-2-(cyclopropylamino)-2-ethylpentanenitrile
CID 106805548
2-(cyclopropylamino)-2-methyl-3-[(2-methylphenyl)methylsulfanyl]propanoic acid
CID 55113216
4-(3-chlorophenyl)sulfanyl-2-(cyclopropylamino)-2-methylbutanenitrile
CID 62647390
N-(cyclopropylmethyl)-2-[(2-methylphenyl)methylsulfanyl]ethanamine
CID 62770210
2-(cyclopropylamino)-4-[(4,5-dimethyl-1,3-oxazol-2-yl)sulfanyl]-2-methylbutanenitrile
CID 106924797
5-[(2-chlorophenyl)methylsulfanyl]-2-(ethylamino)-2-methylpentanenitrile
CID 103289485
2-(cyclopropylamino)-2-methyl-4-(4-methyl-2,3-dihydroquinoxalin-1-yl)butanenitrile
CID 63778960
3-methyl-N-[2-[(2-methylphenyl)methylsulfanyl]ethyl]cyclohexan-1-amine
CID 63515649
N-cycloheptyl-3-[(2-methylphenyl)methylsulfanyl]propanamide
CID 4193377
1-(but-3-ynylsulfanylmethyl)-2-methylbenzene
CID 63654866
2-(cyclopropylamino)-2-methyl-3-(2-methylfuran-3-yl)sulfanylpropanenitrile
CID 107781741

Frequently Asked Questions

What is the IUPAC name of 2-(cyclopropylamino)-2-methyl-4-[(2-methylphenyl)methylsulfanyl]butanenitrile?
The IUPAC name of 2-(cyclopropylamino)-2-methyl-4-[(2-methylphenyl)methylsulfanyl]butanenitrile (CID 55113068) is 2-(cyclopropylamino)-2-methyl-4-[(2-methylphenyl)methylsulfanyl]butanenitrile.
What is the SMILES notation for 2-(cyclopropylamino)-2-methyl-4-[(2-methylphenyl)methylsulfanyl]butanenitrile?
The canonical SMILES for 2-(cyclopropylamino)-2-methyl-4-[(2-methylphenyl)methylsulfanyl]butanenitrile is Cc1ccccc1CSCCC(C)(C#N)NC1CC1.
What is the InChIKey of 2-(cyclopropylamino)-2-methyl-4-[(2-methylphenyl)methylsulfanyl]butanenitrile?
The InChIKey is CSIVIQWJKDXSKM-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22N2S/c1-13-5-3-4-6-14(13)11-19-10-9-16(2,12-17)18-15-7-8-15/h3-6,15,18H,7-11H2,1-2H3.
What are the key properties of 2-(cyclopropylamino)-2-methyl-4-[(2-methylphenyl)methylsulfanyl]butanenitrile?
2-(cyclopropylamino)-2-methyl-4-[(2-methylphenyl)methylsulfanyl]butanenitrile has a molecular weight of 274.43 g/mol, XLogP of 3.65, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(cyclopropylamino)-2-methyl-4-[(2-methylphenyl)methylsulfanyl]butanenitrile is sourced from PubChem (CID 55113068), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).