methyl 3-[4-(1,4-diaminonaphthalen-2-yl)phenyl]propanoate

C20H20N2O2 — CID 22058907

IUPACmethyl 3-[4-(1,4-diaminonaphthalen-2-yl)phenyl]propanoate
SMILESCOC(=O)CCc1ccc(-c2cc(N)c3ccccc3c2N)cc1
InChIInChI=1S/C20H20N2O2/c1-24-19(23)11-8-13-6-9-14(10-7-13)17-12-18(21)15-4-2-3-5-16(15)20(17)22/h2-7,9-10,12H,8,11,21-22H2,1H3
InChIKeyUWRAKRKFQHCPMA-UHFFFAOYSA-N
MW320.39 g/mol
LogP3.78
Rot. Bonds4

About methyl 3-[4-(1,4-diaminonaphthalen-2-yl)phenyl]propanoate

methyl 3-[4-(1,4-diaminonaphthalen-2-yl)phenyl]propanoate (PubChem CID 22058907) has the molecular formula C20H20N2O2 and a molecular weight of 320.39 g/mol. Its IUPAC name is methyl 3-[4-(1,4-diaminonaphthalen-2-yl)phenyl]propanoate.

Molecular Properties

Compound Namemethyl 3-[4-(1,4-diaminonaphthalen-2-yl)phenyl]propanoate
PubChem CID22058907
Molecular FormulaC20H20N2O2
Molecular Weight320.39 g/mol
Exact Mass320.15
IUPAC Namemethyl 3-[4-(1,4-diaminonaphthalen-2-yl)phenyl]propanoate
SMILESCOC(=O)CCc1ccc(-c2cc(N)c3ccccc3c2N)cc1
InChIInChI=1S/C20H20N2O2/c1-24-19(23)11-8-13-6-9-14(10-7-13)17-12-18(21)15-4-2-3-5-16(15)20(17)22/h2-7,9-10,12H,8,11,21-22H2,1H3
InChIKeyUWRAKRKFQHCPMA-UHFFFAOYSA-N
XLogP3.78
TPSA78.34 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.39
LogP ≤ 53.78
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of methyl 3-[4-(1,4-diaminonaphthalen-2-yl)phenyl]propanoate?
The IUPAC name of methyl 3-[4-(1,4-diaminonaphthalen-2-yl)phenyl]propanoate (CID 22058907) is methyl 3-[4-(1,4-diaminonaphthalen-2-yl)phenyl]propanoate.
What is the SMILES notation for methyl 3-[4-(1,4-diaminonaphthalen-2-yl)phenyl]propanoate?
The canonical SMILES for methyl 3-[4-(1,4-diaminonaphthalen-2-yl)phenyl]propanoate is COC(=O)CCc1ccc(-c2cc(N)c3ccccc3c2N)cc1.
What is the InChIKey of methyl 3-[4-(1,4-diaminonaphthalen-2-yl)phenyl]propanoate?
The InChIKey is UWRAKRKFQHCPMA-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20N2O2/c1-24-19(23)11-8-13-6-9-14(10-7-13)17-12-18(21)15-4-2-3-5-16(15)20(17)22/h2-7,9-10,12H,8,11,21-22H2,1H3.
What are the key properties of methyl 3-[4-(1,4-diaminonaphthalen-2-yl)phenyl]propanoate?
methyl 3-[4-(1,4-diaminonaphthalen-2-yl)phenyl]propanoate has a molecular weight of 320.39 g/mol, XLogP of 3.78, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[4-(1,4-diaminonaphthalen-2-yl)phenyl]propanoate is sourced from PubChem (CID 22058907), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).