4-[4-[(dimethylamino)methyl]phenyl]butanoic acid

C13H19NO2 — CID 117316229

IUPAC4-[4-[(dimethylamino)methyl]phenyl]butanoic acid
SMILESCN(C)Cc1ccc(CCCC(=O)O)cc1
InChIInChI=1S/C13H19NO2/c1-14(2)10-12-8-6-11(7-9-12)4-3-5-13(15)16/h6-9H,3-5,10H2,1-2H3,(H,15,16)
InChIKeyFBSHLMITJWCRTP-UHFFFAOYSA-N
MW221.30 g/mol
LogP2.16
Rot. Bonds6

About 4-[4-[(dimethylamino)methyl]phenyl]butanoic acid

4-[4-[(dimethylamino)methyl]phenyl]butanoic acid (PubChem CID 117316229) has the molecular formula C13H19NO2 and a molecular weight of 221.30 g/mol. Its IUPAC name is 4-[4-[(dimethylamino)methyl]phenyl]butanoic acid.

Molecular Properties

Compound Name4-[4-[(dimethylamino)methyl]phenyl]butanoic acid
PubChem CID117316229
Molecular FormulaC13H19NO2
Molecular Weight221.30 g/mol
Exact Mass221.14
IUPAC Name4-[4-[(dimethylamino)methyl]phenyl]butanoic acid
SMILESCN(C)Cc1ccc(CCCC(=O)O)cc1
InChIInChI=1S/C13H19NO2/c1-14(2)10-12-8-6-11(7-9-12)4-3-5-13(15)16/h6-9H,3-5,10H2,1-2H3,(H,15,16)
InChIKeyFBSHLMITJWCRTP-UHFFFAOYSA-N
XLogP2.16
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500221.30
LogP ≤ 52.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

4-[4-[hydroxy(methyl)amino]phenyl]butanoic acid
CID 147230924
3-[[4-[(dimethylamino)methyl]benzoyl]-methylamino]propanoic acid
CID 60989210
4-(4-bromo(1,2,3,4,5,6-13C6)cyclohexa-1,3,5-trien-1-yl)butanoic acid
CID 50940550
4-(4-iodophenyl)butanoic acid
CID 4645427
[4-(3-carboxypropyl)phenyl]-methylazanide
CID 58832285
[4-[(dimethylamino)methyl]phenyl]methyl-methylcarbamic acid
CID 170154871
4-[4-(3-hydroxy-3-methylbutyl)phenyl]butanoic acid
CID 117108398
4-[4-[(dimethylamino)methyl]anilino]-4-oxobutanoic acid
CID 54868215
3-[4-[[butyl(methyl)amino]methyl]phenyl]propanoic acid
CID 84758649
10-(4-methylphenyl)decanoic acid
CID 54262490
4-[(4-hydroxyphenyl)methyl-methylamino]butanoic acid
CID 65068076
4-[4-[bis(chloromethyl)amino]phenyl]butanoic acid
CID 58706117

Frequently Asked Questions

What is the IUPAC name of 4-[4-[(dimethylamino)methyl]phenyl]butanoic acid?
The IUPAC name of 4-[4-[(dimethylamino)methyl]phenyl]butanoic acid (CID 117316229) is 4-[4-[(dimethylamino)methyl]phenyl]butanoic acid.
What is the SMILES notation for 4-[4-[(dimethylamino)methyl]phenyl]butanoic acid?
The canonical SMILES for 4-[4-[(dimethylamino)methyl]phenyl]butanoic acid is CN(C)Cc1ccc(CCCC(=O)O)cc1.
What is the InChIKey of 4-[4-[(dimethylamino)methyl]phenyl]butanoic acid?
The InChIKey is FBSHLMITJWCRTP-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19NO2/c1-14(2)10-12-8-6-11(7-9-12)4-3-5-13(15)16/h6-9H,3-5,10H2,1-2H3,(H,15,16).
What are the key properties of 4-[4-[(dimethylamino)methyl]phenyl]butanoic acid?
4-[4-[(dimethylamino)methyl]phenyl]butanoic acid has a molecular weight of 221.30 g/mol, XLogP of 2.16, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-[(dimethylamino)methyl]phenyl]butanoic acid is sourced from PubChem (CID 117316229), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).