1-(2,2-dimethyl-3H-1-benzofuran-5-yl)-N-propylhexan-1-amine

C19H31NO — CID 63506701

IUPAC1-(2,2-dimethyl-3H-1-benzofuran-5-yl)-N-propylhexan-1-amine
SMILESCCCCCC(NCCC)c1ccc2c(c1)CC(C)(C)O2
InChIInChI=1S/C19H31NO/c1-5-7-8-9-17(20-12-6-2)15-10-11-18-16(13-15)14-19(3,4)21-18/h10-11,13,17,20H,5-9,12,14H2,1-4H3
InChIKeyQXIXDFKGZKCHIY-UHFFFAOYSA-N
MW289.46 g/mol
LogP5.02
Rot. Bonds8

About 1-(2,2-dimethyl-3H-1-benzofuran-5-yl)-N-propylhexan-1-amine

1-(2,2-dimethyl-3H-1-benzofuran-5-yl)-N-propylhexan-1-amine (PubChem CID 63506701) has the molecular formula C19H31NO and a molecular weight of 289.46 g/mol. Its IUPAC name is 1-(2,2-dimethyl-3H-1-benzofuran-5-yl)-N-propylhexan-1-amine.

Molecular Properties

Compound Name1-(2,2-dimethyl-3H-1-benzofuran-5-yl)-N-propylhexan-1-amine
PubChem CID63506701
Molecular FormulaC19H31NO
Molecular Weight289.46 g/mol
Exact Mass289.24
IUPAC Name1-(2,2-dimethyl-3H-1-benzofuran-5-yl)-N-propylhexan-1-amine
SMILESCCCCCC(NCCC)c1ccc2c(c1)CC(C)(C)O2
InChIInChI=1S/C19H31NO/c1-5-7-8-9-17(20-12-6-2)15-10-11-18-16(13-15)14-19(3,4)21-18/h10-11,13,17,20H,5-9,12,14H2,1-4H3
InChIKeyQXIXDFKGZKCHIY-UHFFFAOYSA-N
XLogP5.02
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500289.46
LogP ≤ 55.02
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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Related Compounds

1-(2,2-dimethyl-3H-1-benzofuran-5-yl)octan-1-amine
CID 63504906
5-(1-bromononyl)-2,2-dimethyl-3H-1-benzofuran
CID 65427934
5-(1-chlorooctyl)-2,2-dimethyl-3H-1-benzofuran
CID 63447838
N-[(2,2-dimethyl-3H-1-benzofuran-5-yl)-(2,2-dimethylcyclopropyl)methyl]propan-1-amine
CID 107001220
N-propyl-1-(5,6,7,8-tetrahydronaphthalen-2-yl)hexan-1-amine
CID 43494268
6-[1-(propylamino)hexyl]-3,4-dihydro-1H-quinolin-2-one
CID 43496187
1-(1,3-dihydro-2-benzofuran-5-yl)-N-ethylhexan-1-amine
CID 55145403
1-(2,2-dimethyl-3H-1-benzofuran-5-yl)-3,3,3-trifluoro-N-methylpropan-1-amine
CID 62325970
1-(3-fluoro-4-methylphenyl)-N-propylhexan-1-amine
CID 63413658
1-(3-chloro-4-iodophenyl)-N-propylnonan-1-amine
CID 103214904
1-(2,3-dihydro-1-benzofuran-5-yl)-N-ethylheptan-1-amine
CID 114752389
6-[1-(propylamino)pentyl]-4H-1,4-benzoxazin-3-one
CID 43497611

Frequently Asked Questions

What is the IUPAC name of 1-(2,2-dimethyl-3H-1-benzofuran-5-yl)-N-propylhexan-1-amine?
The IUPAC name of 1-(2,2-dimethyl-3H-1-benzofuran-5-yl)-N-propylhexan-1-amine (CID 63506701) is 1-(2,2-dimethyl-3H-1-benzofuran-5-yl)-N-propylhexan-1-amine.
What is the SMILES notation for 1-(2,2-dimethyl-3H-1-benzofuran-5-yl)-N-propylhexan-1-amine?
The canonical SMILES for 1-(2,2-dimethyl-3H-1-benzofuran-5-yl)-N-propylhexan-1-amine is CCCCCC(NCCC)c1ccc2c(c1)CC(C)(C)O2.
What is the InChIKey of 1-(2,2-dimethyl-3H-1-benzofuran-5-yl)-N-propylhexan-1-amine?
The InChIKey is QXIXDFKGZKCHIY-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H31NO/c1-5-7-8-9-17(20-12-6-2)15-10-11-18-16(13-15)14-19(3,4)21-18/h10-11,13,17,20H,5-9,12,14H2,1-4H3.
What are the key properties of 1-(2,2-dimethyl-3H-1-benzofuran-5-yl)-N-propylhexan-1-amine?
1-(2,2-dimethyl-3H-1-benzofuran-5-yl)-N-propylhexan-1-amine has a molecular weight of 289.46 g/mol, XLogP of 5.02, 8 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2,2-dimethyl-3H-1-benzofuran-5-yl)-N-propylhexan-1-amine is sourced from PubChem (CID 63506701), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).