4-amino-4-(4-methoxyphenyl)butanoic acid;hydrochloride

C11H16ClNO3 — CID 71757574

IUPAC4-amino-4-(4-methoxyphenyl)butanoic acid;hydrochloride
SMILESCOc1ccc(C(N)CCC(=O)O)cc1.Cl
InChIInChI=1S/C11H15NO3.ClH/c1-15-9-4-2-8(3-5-9)10(12)6-7-11(13)14;/h2-5,10H,6-7,12H2,1H3,(H,13,14);1H
InChIKeyYRDCMFROILVZJR-UHFFFAOYSA-N
MW245.71 g/mol
LogP1.98
Rot. Bonds5

About 4-amino-4-(4-methoxyphenyl)butanoic acid;hydrochloride

4-amino-4-(4-methoxyphenyl)butanoic acid;hydrochloride (PubChem CID 71757574) has the molecular formula C11H16ClNO3 and a molecular weight of 245.71 g/mol. Its IUPAC name is 4-amino-4-(4-methoxyphenyl)butanoic acid;hydrochloride.

Molecular Properties

Compound Name4-amino-4-(4-methoxyphenyl)butanoic acid;hydrochloride
PubChem CID71757574
Molecular FormulaC11H16ClNO3
Molecular Weight245.71 g/mol
Exact Mass245.08
IUPAC Name4-amino-4-(4-methoxyphenyl)butanoic acid;hydrochloride
SMILESCOc1ccc(C(N)CCC(=O)O)cc1.Cl
InChIInChI=1S/C11H15NO3.ClH/c1-15-9-4-2-8(3-5-9)10(12)6-7-11(13)14;/h2-5,10H,6-7,12H2,1H3,(H,13,14);1H
InChIKeyYRDCMFROILVZJR-UHFFFAOYSA-N
XLogP1.98
TPSA72.55 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500245.71
LogP ≤ 51.98
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

(3S)-3-amino-3-(4-methoxyphenyl)propanoic acid;hydrochloride
CID 24832880
4-hydroxy-4-(4-methoxyphenyl)butanoic acid
CID 4193826
(4R)-4-amino-4-(4-phenoxyphenyl)butanoic acid
CID 28744353
4-amino-4-[4-(difluoromethoxy)phenyl]butanoic acid
CID 117364214
4-amino-4-[4-(methoxymethyl)phenyl]butanoic acid
CID 117319626
3-amino-3-[4-(4-methoxyphenyl)phenyl]propanoic acid
CID 82366864
(4R)-4-amino-4-(4-tert-butylphenyl)butanoic acid
CID 28744369
4-amino-4-(4-hydroxy-3-methoxyphenyl)butanoic acid
CID 165346911
4-amino-4-[4-(1-methylazetidin-3-yl)oxyphenyl]butanoic acid
CID 117415418
4-amino-5-[[(1S)-1-(4-methoxyphenyl)ethyl]amino]-5-oxopentanoic acid
CID 81363763
(2S,4S)-2,4-diamino-4-(4-methoxyphenyl)butanoic acid
CID 129462911
(4R)-4-amino-4-pyridin-4-ylbutanoic acid;dihydrochloride
CID 171338117

Frequently Asked Questions

What is the IUPAC name of 4-amino-4-(4-methoxyphenyl)butanoic acid;hydrochloride?
The IUPAC name of 4-amino-4-(4-methoxyphenyl)butanoic acid;hydrochloride (CID 71757574) is 4-amino-4-(4-methoxyphenyl)butanoic acid;hydrochloride.
What is the SMILES notation for 4-amino-4-(4-methoxyphenyl)butanoic acid;hydrochloride?
The canonical SMILES for 4-amino-4-(4-methoxyphenyl)butanoic acid;hydrochloride is COc1ccc(C(N)CCC(=O)O)cc1.Cl.
What is the InChIKey of 4-amino-4-(4-methoxyphenyl)butanoic acid;hydrochloride?
The InChIKey is YRDCMFROILVZJR-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H15NO3.ClH/c1-15-9-4-2-8(3-5-9)10(12)6-7-11(13)14;/h2-5,10H,6-7,12H2,1H3,(H,13,14);1H.
What are the key properties of 4-amino-4-(4-methoxyphenyl)butanoic acid;hydrochloride?
4-amino-4-(4-methoxyphenyl)butanoic acid;hydrochloride has a molecular weight of 245.71 g/mol, XLogP of 1.98, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-amino-4-(4-methoxyphenyl)butanoic acid;hydrochloride is sourced from PubChem (CID 71757574), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).