4-(3,4-dihydro-1H-isochromen-1-yl)-2-methyl-N-propylbutan-1-amine

C17H27NO — CID 64664343

IUPAC4-(3,4-dihydro-1H-isochromen-1-yl)-2-methyl-N-propylbutan-1-amine
SMILESCCCNCC(C)CCC1OCCc2ccccc21
InChIInChI=1S/C17H27NO/c1-3-11-18-13-14(2)8-9-17-16-7-5-4-6-15(16)10-12-19-17/h4-7,14,17-18H,3,8-13H2,1-2H3
InChIKeyXDHPOTXSVHQOGI-UHFFFAOYSA-N
MW261.41 g/mol
LogP3.72
Rot. Bonds7

About 4-(3,4-dihydro-1H-isochromen-1-yl)-2-methyl-N-propylbutan-1-amine

4-(3,4-dihydro-1H-isochromen-1-yl)-2-methyl-N-propylbutan-1-amine (PubChem CID 64664343) has the molecular formula C17H27NO and a molecular weight of 261.41 g/mol. Its IUPAC name is 4-(3,4-dihydro-1H-isochromen-1-yl)-2-methyl-N-propylbutan-1-amine.

Molecular Properties

Compound Name4-(3,4-dihydro-1H-isochromen-1-yl)-2-methyl-N-propylbutan-1-amine
PubChem CID64664343
Molecular FormulaC17H27NO
Molecular Weight261.41 g/mol
Exact Mass261.21
IUPAC Name4-(3,4-dihydro-1H-isochromen-1-yl)-2-methyl-N-propylbutan-1-amine
SMILESCCCNCC(C)CCC1OCCc2ccccc21
InChIInChI=1S/C17H27NO/c1-3-11-18-13-14(2)8-9-17-16-7-5-4-6-15(16)10-12-19-17/h4-7,14,17-18H,3,8-13H2,1-2H3
InChIKeyXDHPOTXSVHQOGI-UHFFFAOYSA-N
XLogP3.72
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500261.41
LogP ≤ 53.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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 4-(3,4-dihydro-1H-isochromen-1-yl)-2-methyl-N-propylbutan-1-amine?
The IUPAC name of 4-(3,4-dihydro-1H-isochromen-1-yl)-2-methyl-N-propylbutan-1-amine (CID 64664343) is 4-(3,4-dihydro-1H-isochromen-1-yl)-2-methyl-N-propylbutan-1-amine.
What is the SMILES notation for 4-(3,4-dihydro-1H-isochromen-1-yl)-2-methyl-N-propylbutan-1-amine?
The canonical SMILES for 4-(3,4-dihydro-1H-isochromen-1-yl)-2-methyl-N-propylbutan-1-amine is CCCNCC(C)CCC1OCCc2ccccc21.
What is the InChIKey of 4-(3,4-dihydro-1H-isochromen-1-yl)-2-methyl-N-propylbutan-1-amine?
The InChIKey is XDHPOTXSVHQOGI-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H27NO/c1-3-11-18-13-14(2)8-9-17-16-7-5-4-6-15(16)10-12-19-17/h4-7,14,17-18H,3,8-13H2,1-2H3.
What are the key properties of 4-(3,4-dihydro-1H-isochromen-1-yl)-2-methyl-N-propylbutan-1-amine?
4-(3,4-dihydro-1H-isochromen-1-yl)-2-methyl-N-propylbutan-1-amine has a molecular weight of 261.41 g/mol, XLogP of 3.72, 7 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3,4-dihydro-1H-isochromen-1-yl)-2-methyl-N-propylbutan-1-amine is sourced from PubChem (CID 64664343), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).