4-amino-4-[4-(methoxymethyl)phenyl]butanoic acid

C12H17NO3 — CID 117319626

IUPAC4-amino-4-[4-(methoxymethyl)phenyl]butanoic acid
SMILESCOCc1ccc(C(N)CCC(=O)O)cc1
InChIInChI=1S/C12H17NO3/c1-16-8-9-2-4-10(5-3-9)11(13)6-7-12(14)15/h2-5,11H,6-8,13H2,1H3,(H,14,15)
InChIKeyKVVUCULINCHMBE-UHFFFAOYSA-N
MW223.27 g/mol
LogP1.70
Rot. Bonds6

About 4-amino-4-[4-(methoxymethyl)phenyl]butanoic acid

4-amino-4-[4-(methoxymethyl)phenyl]butanoic acid (PubChem CID 117319626) has the molecular formula C12H17NO3 and a molecular weight of 223.27 g/mol. Its IUPAC name is 4-amino-4-[4-(methoxymethyl)phenyl]butanoic acid.

Molecular Properties

Compound Name4-amino-4-[4-(methoxymethyl)phenyl]butanoic acid
PubChem CID117319626
Molecular FormulaC12H17NO3
Molecular Weight223.27 g/mol
Exact Mass223.12
IUPAC Name4-amino-4-[4-(methoxymethyl)phenyl]butanoic acid
SMILESCOCc1ccc(C(N)CCC(=O)O)cc1
InChIInChI=1S/C12H17NO3/c1-16-8-9-2-4-10(5-3-9)11(13)6-7-12(14)15/h2-5,11H,6-8,13H2,1H3,(H,14,15)
InChIKeyKVVUCULINCHMBE-UHFFFAOYSA-N
XLogP1.70
TPSA72.55 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500223.27
LogP ≤ 51.70
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

4-amino-4-(4-methoxyphenyl)butanoic acid;hydrochloride
CID 71757574
4-amino-4-[4-(2,2-difluoroethyl)phenyl]butanoic acid
CID 117359457
methyl (3R)-3-amino-3-[4-(methoxymethyl)phenyl]propanoate
CID 79013708
4-amino-4-[4-[2-(dimethylamino)ethyl]phenyl]butanoic acid
CID 117379638
(4R)-4-amino-4-(4-tert-butylphenyl)butanoic acid
CID 28744369
2-methoxy-1-[4-(methoxymethyl)phenyl]ethanamine
CID 18507864
(5S)-5-amino-5-[4-(2-methylpropyl)phenyl]pentanoic acid
CID 28931162
(4R)-4-amino-4-(4-phenoxyphenyl)butanoic acid
CID 28744353
4-amino-4-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]butanoic acid
CID 117470899
4-amino-4-[4-(difluoromethoxy)phenyl]butanoic acid
CID 117364214
4-amino-3-[4-(methoxymethyl)phenyl]butanoic acid
CID 66098947
4-amino-4-(4-hydroxy-3-methoxyphenyl)butanoic acid
CID 165346911

Frequently Asked Questions

What is the IUPAC name of 4-amino-4-[4-(methoxymethyl)phenyl]butanoic acid?
The IUPAC name of 4-amino-4-[4-(methoxymethyl)phenyl]butanoic acid (CID 117319626) is 4-amino-4-[4-(methoxymethyl)phenyl]butanoic acid.
What is the SMILES notation for 4-amino-4-[4-(methoxymethyl)phenyl]butanoic acid?
The canonical SMILES for 4-amino-4-[4-(methoxymethyl)phenyl]butanoic acid is COCc1ccc(C(N)CCC(=O)O)cc1.
What is the InChIKey of 4-amino-4-[4-(methoxymethyl)phenyl]butanoic acid?
The InChIKey is KVVUCULINCHMBE-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17NO3/c1-16-8-9-2-4-10(5-3-9)11(13)6-7-12(14)15/h2-5,11H,6-8,13H2,1H3,(H,14,15).
What are the key properties of 4-amino-4-[4-(methoxymethyl)phenyl]butanoic acid?
4-amino-4-[4-(methoxymethyl)phenyl]butanoic acid has a molecular weight of 223.27 g/mol, XLogP of 1.70, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-amino-4-[4-(methoxymethyl)phenyl]butanoic acid is sourced from PubChem (CID 117319626), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).