methyl 3-[(2,2-dimethyl-3,4-dihydrochromen-3-yl)methylamino]propanoate

C16H23NO3 — CID 54254889

IUPACmethyl 3-[(2,2-dimethyl-3,4-dihydrochromen-3-yl)methylamino]propanoate
SMILESCOC(=O)CCNCC1Cc2ccccc2OC1(C)C
InChIInChI=1S/C16H23NO3/c1-16(2)13(11-17-9-8-15(18)19-3)10-12-6-4-5-7-14(12)20-16/h4-7,13,17H,8-11H2,1-3H3
InChIKeyQZIIRUYWFUTDBV-UHFFFAOYSA-N
MW277.36 g/mol
LogP2.17
Rot. Bonds5

About methyl 3-[(2,2-dimethyl-3,4-dihydrochromen-3-yl)methylamino]propanoate

methyl 3-[(2,2-dimethyl-3,4-dihydrochromen-3-yl)methylamino]propanoate (PubChem CID 54254889) has the molecular formula C16H23NO3 and a molecular weight of 277.36 g/mol. Its IUPAC name is methyl 3-[(2,2-dimethyl-3,4-dihydrochromen-3-yl)methylamino]propanoate.

Molecular Properties

Compound Namemethyl 3-[(2,2-dimethyl-3,4-dihydrochromen-3-yl)methylamino]propanoate
PubChem CID54254889
Molecular FormulaC16H23NO3
Molecular Weight277.36 g/mol
Exact Mass277.17
IUPAC Namemethyl 3-[(2,2-dimethyl-3,4-dihydrochromen-3-yl)methylamino]propanoate
SMILESCOC(=O)CCNCC1Cc2ccccc2OC1(C)C
InChIInChI=1S/C16H23NO3/c1-16(2)13(11-17-9-8-15(18)19-3)10-12-6-4-5-7-14(12)20-16/h4-7,13,17H,8-11H2,1-3H3
InChIKeyQZIIRUYWFUTDBV-UHFFFAOYSA-N
XLogP2.17
TPSA47.56 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.36
LogP ≤ 52.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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 methyl 3-[(2,2-dimethyl-3,4-dihydrochromen-3-yl)methylamino]propanoate?
The IUPAC name of methyl 3-[(2,2-dimethyl-3,4-dihydrochromen-3-yl)methylamino]propanoate (CID 54254889) is methyl 3-[(2,2-dimethyl-3,4-dihydrochromen-3-yl)methylamino]propanoate.
What is the SMILES notation for methyl 3-[(2,2-dimethyl-3,4-dihydrochromen-3-yl)methylamino]propanoate?
The canonical SMILES for methyl 3-[(2,2-dimethyl-3,4-dihydrochromen-3-yl)methylamino]propanoate is COC(=O)CCNCC1Cc2ccccc2OC1(C)C.
What is the InChIKey of methyl 3-[(2,2-dimethyl-3,4-dihydrochromen-3-yl)methylamino]propanoate?
The InChIKey is QZIIRUYWFUTDBV-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H23NO3/c1-16(2)13(11-17-9-8-15(18)19-3)10-12-6-4-5-7-14(12)20-16/h4-7,13,17H,8-11H2,1-3H3.
What are the key properties of methyl 3-[(2,2-dimethyl-3,4-dihydrochromen-3-yl)methylamino]propanoate?
methyl 3-[(2,2-dimethyl-3,4-dihydrochromen-3-yl)methylamino]propanoate has a molecular weight of 277.36 g/mol, XLogP of 2.17, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[(2,2-dimethyl-3,4-dihydrochromen-3-yl)methylamino]propanoate is sourced from PubChem (CID 54254889), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).