3,3-dimethyl-2-[(5-methyl-2,3-dihydro-1-benzofuran-2-yl)methyl]-N-propylbutan-1-amine

C19H31NO — CID 83141199

IUPAC3,3-dimethyl-2-[(5-methyl-2,3-dihydro-1-benzofuran-2-yl)methyl]-N-propylbutan-1-amine
SMILESCCCNCC(CC1Cc2cc(C)ccc2O1)C(C)(C)C
InChIInChI=1S/C19H31NO/c1-6-9-20-13-16(19(3,4)5)12-17-11-15-10-14(2)7-8-18(15)21-17/h7-8,10,16-17,20H,6,9,11-13H2,1-5H3
InChIKeyRMINFPJVEVAYMX-UHFFFAOYSA-N
MW289.46 g/mol
LogP4.35
Rot. Bonds6

About 3,3-dimethyl-2-[(5-methyl-2,3-dihydro-1-benzofuran-2-yl)methyl]-N-propylbutan-1-amine

3,3-dimethyl-2-[(5-methyl-2,3-dihydro-1-benzofuran-2-yl)methyl]-N-propylbutan-1-amine (PubChem CID 83141199) has the molecular formula C19H31NO and a molecular weight of 289.46 g/mol. Its IUPAC name is 3,3-dimethyl-2-[(5-methyl-2,3-dihydro-1-benzofuran-2-yl)methyl]-N-propylbutan-1-amine.

Molecular Properties

Compound Name3,3-dimethyl-2-[(5-methyl-2,3-dihydro-1-benzofuran-2-yl)methyl]-N-propylbutan-1-amine
PubChem CID83141199
Molecular FormulaC19H31NO
Molecular Weight289.46 g/mol
Exact Mass289.24
IUPAC Name3,3-dimethyl-2-[(5-methyl-2,3-dihydro-1-benzofuran-2-yl)methyl]-N-propylbutan-1-amine
SMILESCCCNCC(CC1Cc2cc(C)ccc2O1)C(C)(C)C
InChIInChI=1S/C19H31NO/c1-6-9-20-13-16(19(3,4)5)12-17-11-15-10-14(2)7-8-18(15)21-17/h7-8,10,16-17,20H,6,9,11-13H2,1-5H3
InChIKeyRMINFPJVEVAYMX-UHFFFAOYSA-N
XLogP4.35
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.46
LogP ≤ 54.35
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 3,3-dimethyl-2-[(5-methyl-2,3-dihydro-1-benzofuran-2-yl)methyl]-N-propylbutan-1-amine?
The IUPAC name of 3,3-dimethyl-2-[(5-methyl-2,3-dihydro-1-benzofuran-2-yl)methyl]-N-propylbutan-1-amine (CID 83141199) is 3,3-dimethyl-2-[(5-methyl-2,3-dihydro-1-benzofuran-2-yl)methyl]-N-propylbutan-1-amine.
What is the SMILES notation for 3,3-dimethyl-2-[(5-methyl-2,3-dihydro-1-benzofuran-2-yl)methyl]-N-propylbutan-1-amine?
The canonical SMILES for 3,3-dimethyl-2-[(5-methyl-2,3-dihydro-1-benzofuran-2-yl)methyl]-N-propylbutan-1-amine is CCCNCC(CC1Cc2cc(C)ccc2O1)C(C)(C)C.
What is the InChIKey of 3,3-dimethyl-2-[(5-methyl-2,3-dihydro-1-benzofuran-2-yl)methyl]-N-propylbutan-1-amine?
The InChIKey is RMINFPJVEVAYMX-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H31NO/c1-6-9-20-13-16(19(3,4)5)12-17-11-15-10-14(2)7-8-18(15)21-17/h7-8,10,16-17,20H,6,9,11-13H2,1-5H3.
What are the key properties of 3,3-dimethyl-2-[(5-methyl-2,3-dihydro-1-benzofuran-2-yl)methyl]-N-propylbutan-1-amine?
3,3-dimethyl-2-[(5-methyl-2,3-dihydro-1-benzofuran-2-yl)methyl]-N-propylbutan-1-amine has a molecular weight of 289.46 g/mol, XLogP of 4.35, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3,3-dimethyl-2-[(5-methyl-2,3-dihydro-1-benzofuran-2-yl)methyl]-N-propylbutan-1-amine is sourced from PubChem (CID 83141199), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).