2-methyl-4-(octan-2-ylamino)benzonitrile

C16H24N2 — CID 81273026

IUPAC2-methyl-4-(octan-2-ylamino)benzonitrile
SMILESCCCCCCC(C)Nc1ccc(C#N)c(C)c1
InChIInChI=1S/C16H24N2/c1-4-5-6-7-8-14(3)18-16-10-9-15(12-17)13(2)11-16/h9-11,14,18H,4-8H2,1-3H3
InChIKeyWMHYMQPSWIUFFB-UHFFFAOYSA-N
MW244.38 g/mol
LogP4.64
Rot. Bonds7

About 2-methyl-4-(octan-2-ylamino)benzonitrile

2-methyl-4-(octan-2-ylamino)benzonitrile (PubChem CID 81273026) has the molecular formula C16H24N2 and a molecular weight of 244.38 g/mol. Its IUPAC name is 2-methyl-4-(octan-2-ylamino)benzonitrile.

Molecular Properties

Compound Name2-methyl-4-(octan-2-ylamino)benzonitrile
PubChem CID81273026
Molecular FormulaC16H24N2
Molecular Weight244.38 g/mol
Exact Mass244.19
IUPAC Name2-methyl-4-(octan-2-ylamino)benzonitrile
SMILESCCCCCCC(C)Nc1ccc(C#N)c(C)c1
InChIInChI=1S/C16H24N2/c1-4-5-6-7-8-14(3)18-16-10-9-15(12-17)13(2)11-16/h9-11,14,18H,4-8H2,1-3H3
InChIKeyWMHYMQPSWIUFFB-UHFFFAOYSA-N
XLogP4.64
TPSA35.82 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500244.38
LogP ≤ 54.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

4-(5-hydroxypentan-2-ylamino)-2-methylbenzonitrile
CID 81279649
2-nitro-5-(octan-2-ylamino)benzonitrile
CID 115500236
1-N,4-N-bis[(2R)-nonan-2-yl]benzene-1,4-diamine
CID 98160565
2-fluoro-5-(hexan-2-ylamino)benzonitrile
CID 62317512
4-methoxy-3-methyl-N-nonan-2-ylaniline
CID 55193321
4-cyano-3-methyl-N-octan-2-ylbenzenesulfonamide
CID 106919751
4-(octan-2-ylamino)pyridine-2-carbonitrile
CID 62924662
4-(3-ethylpentan-2-ylamino)-2-methylbenzonitrile
CID 81279555
N-[2-methyl-4-(nonan-2-ylamino)phenyl]acetamide
CID 43672857
2-(nonan-2-ylamino)benzonitrile
CID 43129839
4-(1-methoxypentan-2-ylamino)-2-methylbenzonitrile
CID 81279557
5-(heptan-2-ylamino)pyridine-2-carbonitrile
CID 115487559

Frequently Asked Questions

What is the IUPAC name of 2-methyl-4-(octan-2-ylamino)benzonitrile?
The IUPAC name of 2-methyl-4-(octan-2-ylamino)benzonitrile (CID 81273026) is 2-methyl-4-(octan-2-ylamino)benzonitrile.
What is the SMILES notation for 2-methyl-4-(octan-2-ylamino)benzonitrile?
The canonical SMILES for 2-methyl-4-(octan-2-ylamino)benzonitrile is CCCCCCC(C)Nc1ccc(C#N)c(C)c1.
What is the InChIKey of 2-methyl-4-(octan-2-ylamino)benzonitrile?
The InChIKey is WMHYMQPSWIUFFB-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H24N2/c1-4-5-6-7-8-14(3)18-16-10-9-15(12-17)13(2)11-16/h9-11,14,18H,4-8H2,1-3H3.
What are the key properties of 2-methyl-4-(octan-2-ylamino)benzonitrile?
2-methyl-4-(octan-2-ylamino)benzonitrile has a molecular weight of 244.38 g/mol, XLogP of 4.64, 7 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-4-(octan-2-ylamino)benzonitrile is sourced from PubChem (CID 81273026), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).