4-(2-aminoethyl)-N-(2-cyano-3-methylphenyl)-5-methylhexanamide

C17H25N3O — CID 107805055

IUPAC4-(2-aminoethyl)-N-(2-cyano-3-methylphenyl)-5-methylhexanamide
SMILESCc1cccc(NC(=O)CCC(CCN)C(C)C)c1C#N
InChIInChI=1S/C17H25N3O/c1-12(2)14(9-10-18)7-8-17(21)20-16-6-4-5-13(3)15(16)11-19/h4-6,12,14H,7-10,18H2,1-3H3,(H,20,21)
InChIKeyOFMNNWKQXFSJGY-UHFFFAOYSA-N
MW287.41 g/mol
LogP3.21
Rot. Bonds7

About 4-(2-aminoethyl)-N-(2-cyano-3-methylphenyl)-5-methylhexanamide

4-(2-aminoethyl)-N-(2-cyano-3-methylphenyl)-5-methylhexanamide (PubChem CID 107805055) has the molecular formula C17H25N3O and a molecular weight of 287.41 g/mol. Its IUPAC name is 4-(2-aminoethyl)-N-(2-cyano-3-methylphenyl)-5-methylhexanamide.

Molecular Properties

Compound Name4-(2-aminoethyl)-N-(2-cyano-3-methylphenyl)-5-methylhexanamide
PubChem CID107805055
Molecular FormulaC17H25N3O
Molecular Weight287.41 g/mol
Exact Mass287.20
IUPAC Name4-(2-aminoethyl)-N-(2-cyano-3-methylphenyl)-5-methylhexanamide
SMILESCc1cccc(NC(=O)CCC(CCN)C(C)C)c1C#N
InChIInChI=1S/C17H25N3O/c1-12(2)14(9-10-18)7-8-17(21)20-16-6-4-5-13(3)15(16)11-19/h4-6,12,14H,7-10,18H2,1-3H3,(H,20,21)
InChIKeyOFMNNWKQXFSJGY-UHFFFAOYSA-N
XLogP3.21
TPSA78.91 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.41
LogP ≤ 53.21
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

4-(2-aminoethyl)-5-methyl-N-(2-methyl-3-pyridinyl)hexanamide
CID 79043202
N-(2-cyano-3-methylphenyl)-2-(methylamino)acetamide
CID 107804985
4-amino-N-(2-cyano-3-methylphenyl)-3-methoxybutanamide
CID 107805124
N-(2-cyano-3-methylphenyl)-5-hydroxypentanamide
CID 107801603
2-amino-N-(2-cyano-3-methylphenyl)propanamide
CID 107804990
N-(2-cyano-3-methylphenyl)-2-methylpentanamide
CID 113241611
4-(2-aminoethyl)-N-(4-hydroxy-2,5-dimethylphenyl)-5-methylhexanamide
CID 106954386
4-(2-aminoethyl)-N-(2,5-dichloro-4-methylphenyl)-5-methylhexanamide
CID 104727149
3-amino-N-(2-cyano-3-methylphenyl)-3-cyclopropylpropanamide
CID 114003160
N-(2-cyano-3-methylphenyl)-2-(prop-2-ynylamino)acetamide
CID 114003133
N-(2-cyano-3-methylphenyl)-2-(2-hydroxyphenyl)acetamide
CID 107799235
3-amino-N-(2-cyano-3-fluorophenyl)propanamide
CID 43580751

Frequently Asked Questions

What is the IUPAC name of 4-(2-aminoethyl)-N-(2-cyano-3-methylphenyl)-5-methylhexanamide?
The IUPAC name of 4-(2-aminoethyl)-N-(2-cyano-3-methylphenyl)-5-methylhexanamide (CID 107805055) is 4-(2-aminoethyl)-N-(2-cyano-3-methylphenyl)-5-methylhexanamide.
What is the SMILES notation for 4-(2-aminoethyl)-N-(2-cyano-3-methylphenyl)-5-methylhexanamide?
The canonical SMILES for 4-(2-aminoethyl)-N-(2-cyano-3-methylphenyl)-5-methylhexanamide is Cc1cccc(NC(=O)CCC(CCN)C(C)C)c1C#N.
What is the InChIKey of 4-(2-aminoethyl)-N-(2-cyano-3-methylphenyl)-5-methylhexanamide?
The InChIKey is OFMNNWKQXFSJGY-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H25N3O/c1-12(2)14(9-10-18)7-8-17(21)20-16-6-4-5-13(3)15(16)11-19/h4-6,12,14H,7-10,18H2,1-3H3,(H,20,21).
What are the key properties of 4-(2-aminoethyl)-N-(2-cyano-3-methylphenyl)-5-methylhexanamide?
4-(2-aminoethyl)-N-(2-cyano-3-methylphenyl)-5-methylhexanamide has a molecular weight of 287.41 g/mol, XLogP of 3.21, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2-aminoethyl)-N-(2-cyano-3-methylphenyl)-5-methylhexanamide is sourced from PubChem (CID 107805055), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).