5-[(3,4-dimethylphenyl)methyl-methylamino]-4-hydroxypentanoic acid

C15H23NO3 — CID 115122727

IUPAC5-[(3,4-dimethylphenyl)methyl-methylamino]-4-hydroxypentanoic acid
SMILESCc1ccc(CN(C)CC(O)CCC(=O)O)cc1C
InChIInChI=1S/C15H23NO3/c1-11-4-5-13(8-12(11)2)9-16(3)10-14(17)6-7-15(18)19/h4-5,8,14,17H,6-7,9-10H2,1-3H3,(H,18,19)
InChIKeySAAYIZOHHFFFHI-UHFFFAOYSA-N
MW265.35 g/mol
LogP1.96
Rot. Bonds7

About 5-[(3,4-dimethylphenyl)methyl-methylamino]-4-hydroxypentanoic acid

5-[(3,4-dimethylphenyl)methyl-methylamino]-4-hydroxypentanoic acid (PubChem CID 115122727) has the molecular formula C15H23NO3 and a molecular weight of 265.35 g/mol. Its IUPAC name is 5-[(3,4-dimethylphenyl)methyl-methylamino]-4-hydroxypentanoic acid.

Molecular Properties

Compound Name5-[(3,4-dimethylphenyl)methyl-methylamino]-4-hydroxypentanoic acid
PubChem CID115122727
Molecular FormulaC15H23NO3
Molecular Weight265.35 g/mol
Exact Mass265.17
IUPAC Name5-[(3,4-dimethylphenyl)methyl-methylamino]-4-hydroxypentanoic acid
SMILESCc1ccc(CN(C)CC(O)CCC(=O)O)cc1C
InChIInChI=1S/C15H23NO3/c1-11-4-5-13(8-12(11)2)9-16(3)10-14(17)6-7-15(18)19/h4-5,8,14,17H,6-7,9-10H2,1-3H3,(H,18,19)
InChIKeySAAYIZOHHFFFHI-UHFFFAOYSA-N
XLogP1.96
TPSA60.77 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500265.35
LogP ≤ 51.96
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

4-hydroxy-5-[methyl-[(3-methylphenyl)methyl]amino]pentanoic acid
CID 115122741
4-hydroxy-5-(N,3,4-trimethylanilino)pentanoic acid
CID 115122612
1-[(3,4-dimethylphenyl)methyl-methylamino]-3-methoxypropan-2-ol
CID 62016738
4-hydroxy-5-[methyl(pyridin-3-ylmethyl)amino]pentanoic acid
CID 115122746
3-[[(3,4-dimethylphenyl)methyl-methylcarbamoyl]amino]propanoic acid
CID 122018759
5-(5-bromo-N,2-dimethylanilino)-4-hydroxypentanoic acid
CID 115122644
5-[2-(3-bromophenyl)ethyl-methylamino]-4-hydroxypentanoic acid
CID 115122814
(2S)-2-[[2-(3,4-dimethylphenyl)acetyl]amino]pentanedioic acid
CID 61142501
methyl 4-hydroxy-5-[methyl(pyridin-4-ylmethyl)amino]pentanoate
CID 115123618
3-[(3,4-dimethylphenyl)methyl-methylamino]-N'-hydroxypropanimidamide
CID 54977733
5-(4-fluoro-N-methylanilino)-4-hydroxypentanoic acid
CID 115122614
[1-[[(3,4-dimethylphenyl)methyl-methylamino]methyl]cyclopropyl]methanol
CID 115243516

Frequently Asked Questions

What is the IUPAC name of 5-[(3,4-dimethylphenyl)methyl-methylamino]-4-hydroxypentanoic acid?
The IUPAC name of 5-[(3,4-dimethylphenyl)methyl-methylamino]-4-hydroxypentanoic acid (CID 115122727) is 5-[(3,4-dimethylphenyl)methyl-methylamino]-4-hydroxypentanoic acid.
What is the SMILES notation for 5-[(3,4-dimethylphenyl)methyl-methylamino]-4-hydroxypentanoic acid?
The canonical SMILES for 5-[(3,4-dimethylphenyl)methyl-methylamino]-4-hydroxypentanoic acid is Cc1ccc(CN(C)CC(O)CCC(=O)O)cc1C.
What is the InChIKey of 5-[(3,4-dimethylphenyl)methyl-methylamino]-4-hydroxypentanoic acid?
The InChIKey is SAAYIZOHHFFFHI-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H23NO3/c1-11-4-5-13(8-12(11)2)9-16(3)10-14(17)6-7-15(18)19/h4-5,8,14,17H,6-7,9-10H2,1-3H3,(H,18,19).
What are the key properties of 5-[(3,4-dimethylphenyl)methyl-methylamino]-4-hydroxypentanoic acid?
5-[(3,4-dimethylphenyl)methyl-methylamino]-4-hydroxypentanoic acid has a molecular weight of 265.35 g/mol, XLogP of 1.96, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(3,4-dimethylphenyl)methyl-methylamino]-4-hydroxypentanoic acid is sourced from PubChem (CID 115122727), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).