4-cyano-5-[4-(dimethylamino)phenyl]pentanoic acid

C14H18N2O2 — CID 112518509

IUPAC4-cyano-5-[4-(dimethylamino)phenyl]pentanoic acid
SMILESCN(C)c1ccc(CC(C#N)CCC(=O)O)cc1
InChIInChI=1S/C14H18N2O2/c1-16(2)13-6-3-11(4-7-13)9-12(10-15)5-8-14(17)18/h3-4,6-7,12H,5,8-9H2,1-2H3,(H,17,18)
InChIKeyGEEWGSQFSOUTGG-UHFFFAOYSA-N
MW246.31 g/mol
LogP2.30
Rot. Bonds6

About 4-cyano-5-[4-(dimethylamino)phenyl]pentanoic acid

4-cyano-5-[4-(dimethylamino)phenyl]pentanoic acid (PubChem CID 112518509) has the molecular formula C14H18N2O2 and a molecular weight of 246.31 g/mol. Its IUPAC name is 4-cyano-5-[4-(dimethylamino)phenyl]pentanoic acid.

Molecular Properties

Compound Name4-cyano-5-[4-(dimethylamino)phenyl]pentanoic acid
PubChem CID112518509
Molecular FormulaC14H18N2O2
Molecular Weight246.31 g/mol
Exact Mass246.14
IUPAC Name4-cyano-5-[4-(dimethylamino)phenyl]pentanoic acid
SMILESCN(C)c1ccc(CC(C#N)CCC(=O)O)cc1
InChIInChI=1S/C14H18N2O2/c1-16(2)13-6-3-11(4-7-13)9-12(10-15)5-8-14(17)18/h3-4,6-7,12H,5,8-9H2,1-2H3,(H,17,18)
InChIKeyGEEWGSQFSOUTGG-UHFFFAOYSA-N
XLogP2.30
TPSA64.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500246.31
LogP ≤ 52.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_E(186)', 'substructure': 'N/A'}

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Related Compounds

4-amino-5-[4-(dimethylamino)phenyl]pentanoic acid
CID 55154057
2-cyano-3-[4-(dimethylamino)phenyl]propanamide
CID 3145868
2-[[4-(dimethylamino)phenyl]methyl]propanedioic acid
CID 15120645
3-[4-(dimethylamino)phenyl]-2-(methylamino)propanoic acid
CID 69460954
4-amino-5-[[4-(dimethylamino)phenyl]methylamino]-5-oxopentanoic acid
CID 64890694
3-(4-cyanophenyl)-2-[4-(dimethylamino)phenyl]propanoic acid
CID 82141019
(2R)-2-(aminomethyl)-3-[4-(dimethylamino)phenyl]propanoic acid
CID 42079765
2-[[4-(diethylamino)phenyl]methyl]pentanedioic acid
CID 142115464
4-[[4-(dimethylamino)phenyl]methylamino]-4-oxobutanoic acid
CID 54867572
2-[4-(dimethylamino)phenyl]-3-phenylpropanenitrile
CID 82139261
2-[4-[4-(dimethylamino)phenyl]phenyl]acetic acid
CID 39226143
5-[[4-(dimethylamino)phenyl]methyl-methylamino]-5-oxopentanoic acid
CID 60953988

Frequently Asked Questions

What is the IUPAC name of 4-cyano-5-[4-(dimethylamino)phenyl]pentanoic acid?
The IUPAC name of 4-cyano-5-[4-(dimethylamino)phenyl]pentanoic acid (CID 112518509) is 4-cyano-5-[4-(dimethylamino)phenyl]pentanoic acid.
What is the SMILES notation for 4-cyano-5-[4-(dimethylamino)phenyl]pentanoic acid?
The canonical SMILES for 4-cyano-5-[4-(dimethylamino)phenyl]pentanoic acid is CN(C)c1ccc(CC(C#N)CCC(=O)O)cc1.
What is the InChIKey of 4-cyano-5-[4-(dimethylamino)phenyl]pentanoic acid?
The InChIKey is GEEWGSQFSOUTGG-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18N2O2/c1-16(2)13-6-3-11(4-7-13)9-12(10-15)5-8-14(17)18/h3-4,6-7,12H,5,8-9H2,1-2H3,(H,17,18).
What are the key properties of 4-cyano-5-[4-(dimethylamino)phenyl]pentanoic acid?
4-cyano-5-[4-(dimethylamino)phenyl]pentanoic acid has a molecular weight of 246.31 g/mol, XLogP of 2.30, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-cyano-5-[4-(dimethylamino)phenyl]pentanoic acid is sourced from PubChem (CID 112518509), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).