6-[(5-chlorothiophen-2-yl)methyl-methylamino]-2,2-dimethylhexanenitrile

C14H21ClN2S — CID 106709895

IUPAC6-[(5-chlorothiophen-2-yl)methyl-methylamino]-2,2-dimethylhexanenitrile
SMILESCN(CCCCC(C)(C)C#N)Cc1ccc(Cl)s1
InChIInChI=1S/C14H21ClN2S/c1-14(2,11-16)8-4-5-9-17(3)10-12-6-7-13(15)18-12/h6-7H,4-5,8-10H2,1-3H3
InChIKeyVICUOKBWMKQDCI-UHFFFAOYSA-N
MW284.86 g/mol
LogP4.55
Rot. Bonds7

About 6-[(5-chlorothiophen-2-yl)methyl-methylamino]-2,2-dimethylhexanenitrile

6-[(5-chlorothiophen-2-yl)methyl-methylamino]-2,2-dimethylhexanenitrile (PubChem CID 106709895) has the molecular formula C14H21ClN2S and a molecular weight of 284.86 g/mol. Its IUPAC name is 6-[(5-chlorothiophen-2-yl)methyl-methylamino]-2,2-dimethylhexanenitrile.

Molecular Properties

Compound Name6-[(5-chlorothiophen-2-yl)methyl-methylamino]-2,2-dimethylhexanenitrile
PubChem CID106709895
Molecular FormulaC14H21ClN2S
Molecular Weight284.86 g/mol
Exact Mass284.11
IUPAC Name6-[(5-chlorothiophen-2-yl)methyl-methylamino]-2,2-dimethylhexanenitrile
SMILESCN(CCCCC(C)(C)C#N)Cc1ccc(Cl)s1
InChIInChI=1S/C14H21ClN2S/c1-14(2,11-16)8-4-5-9-17(3)10-12-6-7-13(15)18-12/h6-7H,4-5,8-10H2,1-3H3
InChIKeyVICUOKBWMKQDCI-UHFFFAOYSA-N
XLogP4.55
TPSA27.03 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.86
LogP ≤ 54.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

N'-[(5-chlorothiophen-2-yl)methyl]-N',2,2-trimethylpentane-1,5-diamine
CID 65253875
4-[(5-chlorothiophen-2-yl)methyl-methylamino]-3-oxobutanenitrile
CID 117038458
4-[2-[(5-chlorothiophen-2-yl)methyl-methylamino]ethoxy]benzonitrile
CID 60669901
2-[[(5-chlorothiophen-2-yl)methyl-methylamino]methyl]-2-methylpentanoic acid
CID 62272699
1-[(5-chlorothiophen-2-yl)methyl-methylamino]propan-2-one
CID 62053436
1-[5-[[(5-chlorothiophen-2-yl)methyl-methylamino]methyl]thiophen-2-yl]-N-methylmethanamine
CID 107556205
2-[4-[2-[(5-chlorothiophen-2-yl)methyl-methylamino]ethoxy]phenyl]acetonitrile
CID 61438180
N-[[5-[[(5-chlorothiophen-2-yl)methyl-methylamino]methyl]thiophen-2-yl]methyl]-2-methylpropan-2-amine
CID 107556204
1-N-[(5-chlorothiophen-2-yl)methyl]-1-N,3,3-trimethylbutane-1,2-diamine
CID 112555955
N-tert-butyl-2-[(5-chlorothiophen-2-yl)methyl-methylamino]acetamide
CID 51223592
2-[2-(aminomethyl)phenyl]-N-[(5-chlorothiophen-2-yl)methyl]-N-methylethanamine
CID 81322722
1-(5-chlorothiophen-2-yl)-N-(hydrazinylmethyl)-N-methylmethanamine
CID 115260926

Frequently Asked Questions

What is the IUPAC name of 6-[(5-chlorothiophen-2-yl)methyl-methylamino]-2,2-dimethylhexanenitrile?
The IUPAC name of 6-[(5-chlorothiophen-2-yl)methyl-methylamino]-2,2-dimethylhexanenitrile (CID 106709895) is 6-[(5-chlorothiophen-2-yl)methyl-methylamino]-2,2-dimethylhexanenitrile.
What is the SMILES notation for 6-[(5-chlorothiophen-2-yl)methyl-methylamino]-2,2-dimethylhexanenitrile?
The canonical SMILES for 6-[(5-chlorothiophen-2-yl)methyl-methylamino]-2,2-dimethylhexanenitrile is CN(CCCCC(C)(C)C#N)Cc1ccc(Cl)s1.
What is the InChIKey of 6-[(5-chlorothiophen-2-yl)methyl-methylamino]-2,2-dimethylhexanenitrile?
The InChIKey is VICUOKBWMKQDCI-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21ClN2S/c1-14(2,11-16)8-4-5-9-17(3)10-12-6-7-13(15)18-12/h6-7H,4-5,8-10H2,1-3H3.
What are the key properties of 6-[(5-chlorothiophen-2-yl)methyl-methylamino]-2,2-dimethylhexanenitrile?
6-[(5-chlorothiophen-2-yl)methyl-methylamino]-2,2-dimethylhexanenitrile has a molecular weight of 284.86 g/mol, XLogP of 4.55, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[(5-chlorothiophen-2-yl)methyl-methylamino]-2,2-dimethylhexanenitrile is sourced from PubChem (CID 106709895), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).