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

C18H29NO — CID 63504906

IUPAC1-(2,2-dimethyl-3H-1-benzofuran-5-yl)octan-1-amine
SMILESCCCCCCCC(N)c1ccc2c(c1)CC(C)(C)O2
InChIInChI=1S/C18H29NO/c1-4-5-6-7-8-9-16(19)14-10-11-17-15(12-14)13-18(2,3)20-17/h10-12,16H,4-9,13,19H2,1-3H3
InChIKeyZWKHQWOZUDYSID-UHFFFAOYSA-N
MW275.44 g/mol
LogP4.76
Rot. Bonds7

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

1-(2,2-dimethyl-3H-1-benzofuran-5-yl)octan-1-amine (PubChem CID 63504906) has the molecular formula C18H29NO and a molecular weight of 275.44 g/mol. Its IUPAC name is 1-(2,2-dimethyl-3H-1-benzofuran-5-yl)octan-1-amine.

Molecular Properties

Compound Name1-(2,2-dimethyl-3H-1-benzofuran-5-yl)octan-1-amine
PubChem CID63504906
Molecular FormulaC18H29NO
Molecular Weight275.44 g/mol
Exact Mass275.22
IUPAC Name1-(2,2-dimethyl-3H-1-benzofuran-5-yl)octan-1-amine
SMILESCCCCCCCC(N)c1ccc2c(c1)CC(C)(C)O2
InChIInChI=1S/C18H29NO/c1-4-5-6-7-8-9-16(19)14-10-11-17-15(12-14)13-18(2,3)20-17/h10-12,16H,4-9,13,19H2,1-3H3
InChIKeyZWKHQWOZUDYSID-UHFFFAOYSA-N
XLogP4.76
TPSA35.25 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.44
LogP ≤ 54.76
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

5-(1-bromononyl)-2,2-dimethyl-3H-1-benzofuran
CID 65427934
5-(1-chlorooctyl)-2,2-dimethyl-3H-1-benzofuran
CID 63447838
4-amino-4-(2,2-dimethyl-3H-1-benzofuran-5-yl)butanoic acid
CID 62324698
1-(2,2-dimethyl-3H-1-benzofuran-5-yl)-N-propylhexan-1-amine
CID 63506701
1-(1,3-dihydro-2-benzofuran-5-yl)octan-1-amine
CID 63020921
1-(3,3-dimethyl-2H-1-benzofuran-5-yl)hexan-1-amine
CID 107293547
1-[3-(2,2-dimethyl-3H-1-benzofuran-5-yl)phenyl]propan-1-amine
CID 62326891
(1S)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)hexan-1-amine
CID 28979698
1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)nonan-1-amine
CID 65447814
5-(1-bromo-2-ethylbutyl)-2,2-dimethyl-3H-1-benzofuran
CID 63447709
5-(1-bromo-2-methylpropyl)-2,2-dimethyl-3H-1-benzofuran
CID 63447752
1-(2,3-dihydro-1-benzofuran-5-yl)pentan-1-amine;hydrochloride
CID 86262922

Frequently Asked Questions

What is the IUPAC name of 1-(2,2-dimethyl-3H-1-benzofuran-5-yl)octan-1-amine?
The IUPAC name of 1-(2,2-dimethyl-3H-1-benzofuran-5-yl)octan-1-amine (CID 63504906) is 1-(2,2-dimethyl-3H-1-benzofuran-5-yl)octan-1-amine.
What is the SMILES notation for 1-(2,2-dimethyl-3H-1-benzofuran-5-yl)octan-1-amine?
The canonical SMILES for 1-(2,2-dimethyl-3H-1-benzofuran-5-yl)octan-1-amine is CCCCCCCC(N)c1ccc2c(c1)CC(C)(C)O2.
What is the InChIKey of 1-(2,2-dimethyl-3H-1-benzofuran-5-yl)octan-1-amine?
The InChIKey is ZWKHQWOZUDYSID-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H29NO/c1-4-5-6-7-8-9-16(19)14-10-11-17-15(12-14)13-18(2,3)20-17/h10-12,16H,4-9,13,19H2,1-3H3.
What are the key properties of 1-(2,2-dimethyl-3H-1-benzofuran-5-yl)octan-1-amine?
1-(2,2-dimethyl-3H-1-benzofuran-5-yl)octan-1-amine has a molecular weight of 275.44 g/mol, XLogP of 4.76, 7 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)octan-1-amine is sourced from PubChem (CID 63504906), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).