3-[(2-hexoxy-4-methylnaphthalen-1-yl)methylamino]propanoic acid

C21H29NO3 — CID 90324880

IUPAC3-[(2-hexoxy-4-methylnaphthalen-1-yl)methylamino]propanoic acid
SMILESCCCCCCOc1cc(C)c2ccccc2c1CNCCC(=O)O
InChIInChI=1S/C21H29NO3/c1-3-4-5-8-13-25-20-14-16(2)17-9-6-7-10-18(17)19(20)15-22-12-11-21(23)24/h6-7,9-10,14,22H,3-5,8,11-13,15H2,1-2H3,(H,23,24)
InChIKeyYVYVMOUCDLQYEP-UHFFFAOYSA-N
MW343.47 g/mol
LogP4.67
Rot. Bonds11

About 3-[(2-hexoxy-4-methylnaphthalen-1-yl)methylamino]propanoic acid

3-[(2-hexoxy-4-methylnaphthalen-1-yl)methylamino]propanoic acid (PubChem CID 90324880) has the molecular formula C21H29NO3 and a molecular weight of 343.47 g/mol. Its IUPAC name is 3-[(2-hexoxy-4-methylnaphthalen-1-yl)methylamino]propanoic acid.

Molecular Properties

Compound Name3-[(2-hexoxy-4-methylnaphthalen-1-yl)methylamino]propanoic acid
PubChem CID90324880
Molecular FormulaC21H29NO3
Molecular Weight343.47 g/mol
Exact Mass343.21
IUPAC Name3-[(2-hexoxy-4-methylnaphthalen-1-yl)methylamino]propanoic acid
SMILESCCCCCCOc1cc(C)c2ccccc2c1CNCCC(=O)O
InChIInChI=1S/C21H29NO3/c1-3-4-5-8-13-25-20-14-16(2)17-9-6-7-10-18(17)19(20)15-22-12-11-21(23)24/h6-7,9-10,14,22H,3-5,8,11-13,15H2,1-2H3,(H,23,24)
InChIKeyYVYVMOUCDLQYEP-UHFFFAOYSA-N
XLogP4.67
TPSA58.56 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds11
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.47
LogP ≤ 54.67
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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Frequently Asked Questions

What is the IUPAC name of 3-[(2-hexoxy-4-methylnaphthalen-1-yl)methylamino]propanoic acid?
The IUPAC name of 3-[(2-hexoxy-4-methylnaphthalen-1-yl)methylamino]propanoic acid (CID 90324880) is 3-[(2-hexoxy-4-methylnaphthalen-1-yl)methylamino]propanoic acid.
What is the SMILES notation for 3-[(2-hexoxy-4-methylnaphthalen-1-yl)methylamino]propanoic acid?
The canonical SMILES for 3-[(2-hexoxy-4-methylnaphthalen-1-yl)methylamino]propanoic acid is CCCCCCOc1cc(C)c2ccccc2c1CNCCC(=O)O.
What is the InChIKey of 3-[(2-hexoxy-4-methylnaphthalen-1-yl)methylamino]propanoic acid?
The InChIKey is YVYVMOUCDLQYEP-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H29NO3/c1-3-4-5-8-13-25-20-14-16(2)17-9-6-7-10-18(17)19(20)15-22-12-11-21(23)24/h6-7,9-10,14,22H,3-5,8,11-13,15H2,1-2H3,(H,23,24).
What are the key properties of 3-[(2-hexoxy-4-methylnaphthalen-1-yl)methylamino]propanoic acid?
3-[(2-hexoxy-4-methylnaphthalen-1-yl)methylamino]propanoic acid has a molecular weight of 343.47 g/mol, XLogP of 4.67, 11 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2-hexoxy-4-methylnaphthalen-1-yl)methylamino]propanoic acid is sourced from PubChem (CID 90324880), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).