5-[(3-methoxyphenyl)methyl-methylamino]pentanoic acid

C14H21NO3 — CID 61417598

IUPAC5-[(3-methoxyphenyl)methyl-methylamino]pentanoic acid
SMILESCOc1cccc(CN(C)CCCCC(=O)O)c1
InChIInChI=1S/C14H21NO3/c1-15(9-4-3-8-14(16)17)11-12-6-5-7-13(10-12)18-2/h5-7,10H,3-4,8-9,11H2,1-2H3,(H,16,17)
InChIKeyNLCYNMKJAOMKGA-UHFFFAOYSA-N
MW251.33 g/mol
LogP2.38
Rot. Bonds8

About 5-[(3-methoxyphenyl)methyl-methylamino]pentanoic acid

5-[(3-methoxyphenyl)methyl-methylamino]pentanoic acid (PubChem CID 61417598) has the molecular formula C14H21NO3 and a molecular weight of 251.33 g/mol. Its IUPAC name is 5-[(3-methoxyphenyl)methyl-methylamino]pentanoic acid.

Molecular Properties

Compound Name5-[(3-methoxyphenyl)methyl-methylamino]pentanoic acid
PubChem CID61417598
Molecular FormulaC14H21NO3
Molecular Weight251.33 g/mol
Exact Mass251.15
IUPAC Name5-[(3-methoxyphenyl)methyl-methylamino]pentanoic acid
SMILESCOc1cccc(CN(C)CCCCC(=O)O)c1
InChIInChI=1S/C14H21NO3/c1-15(9-4-3-8-14(16)17)11-12-6-5-7-13(10-12)18-2/h5-7,10H,3-4,8-9,11H2,1-2H3,(H,16,17)
InChIKeyNLCYNMKJAOMKGA-UHFFFAOYSA-N
XLogP2.38
TPSA49.77 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.33
LogP ≤ 52.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

4-[2-(3-methoxyphenyl)ethyl-methylamino]butanoic acid
CID 115218804
6-[(3-methoxyphenyl)methyl-methylamino]hexan-1-ol
CID 103737738
4-[(3-methoxyphenyl)methyl-methylamino]butan-2-one
CID 60648128
5-[benzyl(methyl)amino]pentanoic acid
CID 28972352
3-chloro-N-[(3-methoxyphenyl)methyl]-N-methylpropan-1-amine
CID 61417614
4-[(3-methoxyphenyl)methyl-methylamino]butanenitrile
CID 60690539
3-[ethyl-[(3-methoxyphenyl)methyl-methylcarbamoyl]amino]propanoic acid
CID 61417820
4-[(3,4-dimethoxyphenyl)methyl-methylamino]butanoic acid
CID 39366066
3-[3-(3-methoxyphenyl)propanoyl-methylamino]propanoic acid
CID 60989775
5-[[2-(3-methoxyphenyl)acetyl]amino]pentanoic acid
CID 62033755
N-(3-aminopropyl)-2-[(3-methoxyphenyl)methyl-methylamino]-N-methylacetamide
CID 61420595
N'-[(3-methoxyphenyl)methyl]-N'-methyl-N-(2-methylpropyl)butane-1,4-diamine
CID 62412294

Frequently Asked Questions

What is the IUPAC name of 5-[(3-methoxyphenyl)methyl-methylamino]pentanoic acid?
The IUPAC name of 5-[(3-methoxyphenyl)methyl-methylamino]pentanoic acid (CID 61417598) is 5-[(3-methoxyphenyl)methyl-methylamino]pentanoic acid.
What is the SMILES notation for 5-[(3-methoxyphenyl)methyl-methylamino]pentanoic acid?
The canonical SMILES for 5-[(3-methoxyphenyl)methyl-methylamino]pentanoic acid is COc1cccc(CN(C)CCCCC(=O)O)c1.
What is the InChIKey of 5-[(3-methoxyphenyl)methyl-methylamino]pentanoic acid?
The InChIKey is NLCYNMKJAOMKGA-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21NO3/c1-15(9-4-3-8-14(16)17)11-12-6-5-7-13(10-12)18-2/h5-7,10H,3-4,8-9,11H2,1-2H3,(H,16,17).
What are the key properties of 5-[(3-methoxyphenyl)methyl-methylamino]pentanoic acid?
5-[(3-methoxyphenyl)methyl-methylamino]pentanoic acid has a molecular weight of 251.33 g/mol, XLogP of 2.38, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(3-methoxyphenyl)methyl-methylamino]pentanoic acid is sourced from PubChem (CID 61417598), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).