4-[(6-methoxynaphthalen-2-yl)methylamino]butanoic acid

C16H19NO3 — CID 60782976

IUPAC4-[(6-methoxynaphthalen-2-yl)methylamino]butanoic acid
SMILESCOc1ccc2cc(CNCCCC(=O)O)ccc2c1
InChIInChI=1S/C16H19NO3/c1-20-15-7-6-13-9-12(4-5-14(13)10-15)11-17-8-2-3-16(18)19/h4-7,9-10,17H,2-3,8,11H2,1H3,(H,18,19)
InChIKeyKWCNLYGSFYQUPF-UHFFFAOYSA-N
MW273.33 g/mol
LogP2.80
Rot. Bonds7

About 4-[(6-methoxynaphthalen-2-yl)methylamino]butanoic acid

4-[(6-methoxynaphthalen-2-yl)methylamino]butanoic acid (PubChem CID 60782976) has the molecular formula C16H19NO3 and a molecular weight of 273.33 g/mol. Its IUPAC name is 4-[(6-methoxynaphthalen-2-yl)methylamino]butanoic acid.

Molecular Properties

Compound Name4-[(6-methoxynaphthalen-2-yl)methylamino]butanoic acid
PubChem CID60782976
Molecular FormulaC16H19NO3
Molecular Weight273.33 g/mol
Exact Mass273.14
IUPAC Name4-[(6-methoxynaphthalen-2-yl)methylamino]butanoic acid
SMILESCOc1ccc2cc(CNCCCC(=O)O)ccc2c1
InChIInChI=1S/C16H19NO3/c1-20-15-7-6-13-9-12(4-5-14(13)10-15)11-17-8-2-3-16(18)19/h4-7,9-10,17H,2-3,8,11H2,1H3,(H,18,19)
InChIKeyKWCNLYGSFYQUPF-UHFFFAOYSA-N
XLogP2.80
TPSA58.56 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500273.33
LogP ≤ 52.80
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

N'-[(6-methoxynaphthalen-2-yl)methyl]ethane-1,2-diamine
CID 60887556
5-[(4-methoxyphenyl)methylamino]pentan-2-one
CID 115236436
(6-methoxynaphthalen-2-yl)methylcarbamic acid
CID 115170918
N-[(6-methoxynaphthalen-2-yl)methyl]-1-phenylmethanamine
CID 18505307
4-[(4-methoxycarbonylphenyl)methylamino]butanoic acid
CID 60782858
4-[[4-(trifluoromethoxy)phenyl]methylamino]butanoic acid
CID 43473381
4-[(4-bromo-3-methylphenyl)methylamino]butanoic acid
CID 66475053
5-(6-methoxynaphthalen-2-yl)-2-oxopentanoic acid
CID 68746310
2-(3,4-dimethoxyphenyl)-N-[(6-methoxynaphthalen-2-yl)methyl]ethanamine
CID 17410141
1-(2-hydroxyethyl)-3-[(6-methoxynaphthalen-2-yl)methyl]urea
CID 110894111
4-[(3-phenoxyphenyl)methylamino]butanoic acid
CID 60782758
4-[(3-chloro-4-ethoxyphenyl)methylamino]butanoic acid
CID 102536590

Frequently Asked Questions

What is the IUPAC name of 4-[(6-methoxynaphthalen-2-yl)methylamino]butanoic acid?
The IUPAC name of 4-[(6-methoxynaphthalen-2-yl)methylamino]butanoic acid (CID 60782976) is 4-[(6-methoxynaphthalen-2-yl)methylamino]butanoic acid.
What is the SMILES notation for 4-[(6-methoxynaphthalen-2-yl)methylamino]butanoic acid?
The canonical SMILES for 4-[(6-methoxynaphthalen-2-yl)methylamino]butanoic acid is COc1ccc2cc(CNCCCC(=O)O)ccc2c1.
What is the InChIKey of 4-[(6-methoxynaphthalen-2-yl)methylamino]butanoic acid?
The InChIKey is KWCNLYGSFYQUPF-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19NO3/c1-20-15-7-6-13-9-12(4-5-14(13)10-15)11-17-8-2-3-16(18)19/h4-7,9-10,17H,2-3,8,11H2,1H3,(H,18,19).
What are the key properties of 4-[(6-methoxynaphthalen-2-yl)methylamino]butanoic acid?
4-[(6-methoxynaphthalen-2-yl)methylamino]butanoic acid has a molecular weight of 273.33 g/mol, XLogP of 2.80, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(6-methoxynaphthalen-2-yl)methylamino]butanoic acid is sourced from PubChem (CID 60782976), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).