4-amino-4-[4-[2-(dimethylamino)ethyl]phenyl]butanoic acid

C14H22N2O2 — CID 117379638

IUPAC4-amino-4-[4-[2-(dimethylamino)ethyl]phenyl]butanoic acid
SMILESCN(C)CCc1ccc(C(N)CCC(=O)O)cc1
InChIInChI=1S/C14H22N2O2/c1-16(2)10-9-11-3-5-12(6-4-11)13(15)7-8-14(17)18/h3-6,13H,7-10,15H2,1-2H3,(H,17,18)
InChIKeyCMVSPENRKOZZCO-UHFFFAOYSA-N
MW250.34 g/mol
LogP1.66
Rot. Bonds7

About 4-amino-4-[4-[2-(dimethylamino)ethyl]phenyl]butanoic acid

4-amino-4-[4-[2-(dimethylamino)ethyl]phenyl]butanoic acid (PubChem CID 117379638) has the molecular formula C14H22N2O2 and a molecular weight of 250.34 g/mol. Its IUPAC name is 4-amino-4-[4-[2-(dimethylamino)ethyl]phenyl]butanoic acid.

Molecular Properties

Compound Name4-amino-4-[4-[2-(dimethylamino)ethyl]phenyl]butanoic acid
PubChem CID117379638
Molecular FormulaC14H22N2O2
Molecular Weight250.34 g/mol
Exact Mass250.17
IUPAC Name4-amino-4-[4-[2-(dimethylamino)ethyl]phenyl]butanoic acid
SMILESCN(C)CCc1ccc(C(N)CCC(=O)O)cc1
InChIInChI=1S/C14H22N2O2/c1-16(2)10-9-11-3-5-12(6-4-11)13(15)7-8-14(17)18/h3-6,13H,7-10,15H2,1-2H3,(H,17,18)
InChIKeyCMVSPENRKOZZCO-UHFFFAOYSA-N
XLogP1.66
TPSA66.56 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.34
LogP ≤ 51.66
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

4-amino-4-[4-(methoxymethyl)phenyl]butanoic acid
CID 117319626
4-amino-4-[4-(2,2-difluoroethyl)phenyl]butanoic acid
CID 117359457
(4R)-4-amino-4-(4-tert-butylphenyl)butanoic acid
CID 28744369
(5S)-5-amino-5-[4-(2-methylpropyl)phenyl]pentanoic acid
CID 28931162
4-amino-4-(4-methoxyphenyl)butanoic acid;hydrochloride
CID 71757574
4-amino-4-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]butanoic acid
CID 117470899
butanoic acid;N,N-dimethyl-2-phenylethanamine
CID 174426919
2-[4-[4-[2-(dimethylamino)ethyl]phenyl]phenyl]-2-hydroxyacetic acid
CID 167770888
(4R)-4-amino-4-pyridin-4-ylbutanoic acid;dihydrochloride
CID 171338117
(4R)-4-amino-4-(4-phenoxyphenyl)butanoic acid
CID 28744353
4-amino-4-[4-(piperazin-1-ylmethyl)phenyl]butanoic acid
CID 117444732
5-amino-5-(4-propan-2-ylphenyl)pentanoic acid
CID 54908179

Frequently Asked Questions

What is the IUPAC name of 4-amino-4-[4-[2-(dimethylamino)ethyl]phenyl]butanoic acid?
The IUPAC name of 4-amino-4-[4-[2-(dimethylamino)ethyl]phenyl]butanoic acid (CID 117379638) is 4-amino-4-[4-[2-(dimethylamino)ethyl]phenyl]butanoic acid.
What is the SMILES notation for 4-amino-4-[4-[2-(dimethylamino)ethyl]phenyl]butanoic acid?
The canonical SMILES for 4-amino-4-[4-[2-(dimethylamino)ethyl]phenyl]butanoic acid is CN(C)CCc1ccc(C(N)CCC(=O)O)cc1.
What is the InChIKey of 4-amino-4-[4-[2-(dimethylamino)ethyl]phenyl]butanoic acid?
The InChIKey is CMVSPENRKOZZCO-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H22N2O2/c1-16(2)10-9-11-3-5-12(6-4-11)13(15)7-8-14(17)18/h3-6,13H,7-10,15H2,1-2H3,(H,17,18).
What are the key properties of 4-amino-4-[4-[2-(dimethylamino)ethyl]phenyl]butanoic acid?
4-amino-4-[4-[2-(dimethylamino)ethyl]phenyl]butanoic acid has a molecular weight of 250.34 g/mol, XLogP of 1.66, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-amino-4-[4-[2-(dimethylamino)ethyl]phenyl]butanoic acid is sourced from PubChem (CID 117379638), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).