2-(3-aminopropoxy)-4-propan-2-yl-2,3,4,6,7,8-hexahydrochromen-5-one

C15H25NO3 — CID 144612333

IUPAC2-(3-aminopropoxy)-4-propan-2-yl-2,3,4,6,7,8-hexahydrochromen-5-one
SMILESCC(C)C1CC(OCCCN)OC2=C1C(=O)CCC2
InChIInChI=1S/C15H25NO3/c1-10(2)11-9-14(18-8-4-7-16)19-13-6-3-5-12(17)15(11)13/h10-11,14H,3-9,16H2,1-2H3
InChIKeyTXEADQGVQDMUGH-UHFFFAOYSA-N
MW267.37 g/mol
LogP2.38
Rot. Bonds5

About 2-(3-aminopropoxy)-4-propan-2-yl-2,3,4,6,7,8-hexahydrochromen-5-one

2-(3-aminopropoxy)-4-propan-2-yl-2,3,4,6,7,8-hexahydrochromen-5-one (PubChem CID 144612333) has the molecular formula C15H25NO3 and a molecular weight of 267.37 g/mol. Its IUPAC name is 2-(3-aminopropoxy)-4-propan-2-yl-2,3,4,6,7,8-hexahydrochromen-5-one.

Molecular Properties

Compound Name2-(3-aminopropoxy)-4-propan-2-yl-2,3,4,6,7,8-hexahydrochromen-5-one
PubChem CID144612333
Molecular FormulaC15H25NO3
Molecular Weight267.37 g/mol
Exact Mass267.18
IUPAC Name2-(3-aminopropoxy)-4-propan-2-yl-2,3,4,6,7,8-hexahydrochromen-5-one
SMILESCC(C)C1CC(OCCCN)OC2=C1C(=O)CCC2
InChIInChI=1S/C15H25NO3/c1-10(2)11-9-14(18-8-4-7-16)19-13-6-3-5-12(17)15(11)13/h10-11,14H,3-9,16H2,1-2H3
InChIKeyTXEADQGVQDMUGH-UHFFFAOYSA-N
XLogP2.38
TPSA61.55 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500267.37
LogP ≤ 52.38
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 2-(3-aminopropoxy)-4-propan-2-yl-2,3,4,6,7,8-hexahydrochromen-5-one?
The IUPAC name of 2-(3-aminopropoxy)-4-propan-2-yl-2,3,4,6,7,8-hexahydrochromen-5-one (CID 144612333) is 2-(3-aminopropoxy)-4-propan-2-yl-2,3,4,6,7,8-hexahydrochromen-5-one.
What is the SMILES notation for 2-(3-aminopropoxy)-4-propan-2-yl-2,3,4,6,7,8-hexahydrochromen-5-one?
The canonical SMILES for 2-(3-aminopropoxy)-4-propan-2-yl-2,3,4,6,7,8-hexahydrochromen-5-one is CC(C)C1CC(OCCCN)OC2=C1C(=O)CCC2.
What is the InChIKey of 2-(3-aminopropoxy)-4-propan-2-yl-2,3,4,6,7,8-hexahydrochromen-5-one?
The InChIKey is TXEADQGVQDMUGH-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H25NO3/c1-10(2)11-9-14(18-8-4-7-16)19-13-6-3-5-12(17)15(11)13/h10-11,14H,3-9,16H2,1-2H3.
What are the key properties of 2-(3-aminopropoxy)-4-propan-2-yl-2,3,4,6,7,8-hexahydrochromen-5-one?
2-(3-aminopropoxy)-4-propan-2-yl-2,3,4,6,7,8-hexahydrochromen-5-one has a molecular weight of 267.37 g/mol, XLogP of 2.38, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-aminopropoxy)-4-propan-2-yl-2,3,4,6,7,8-hexahydrochromen-5-one is sourced from PubChem (CID 144612333), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).