4-(2,2-dimethyl-3H-1-benzofuran-5-yl)-N-(2-methylpropyl)butan-1-amine

C18H29NO — CID 65303583

IUPAC4-(2,2-dimethyl-3H-1-benzofuran-5-yl)-N-(2-methylpropyl)butan-1-amine
SMILESCC(C)CNCCCCc1ccc2c(c1)CC(C)(C)O2
InChIInChI=1S/C18H29NO/c1-14(2)13-19-10-6-5-7-15-8-9-17-16(11-15)12-18(3,4)20-17/h8-9,11,14,19H,5-7,10,12-13H2,1-4H3
InChIKeyKCYUPRFJYLSXQE-UHFFFAOYSA-N
MW275.44 g/mol
LogP3.97
Rot. Bonds7

About 4-(2,2-dimethyl-3H-1-benzofuran-5-yl)-N-(2-methylpropyl)butan-1-amine

4-(2,2-dimethyl-3H-1-benzofuran-5-yl)-N-(2-methylpropyl)butan-1-amine (PubChem CID 65303583) has the molecular formula C18H29NO and a molecular weight of 275.44 g/mol. Its IUPAC name is 4-(2,2-dimethyl-3H-1-benzofuran-5-yl)-N-(2-methylpropyl)butan-1-amine.

Molecular Properties

Compound Name4-(2,2-dimethyl-3H-1-benzofuran-5-yl)-N-(2-methylpropyl)butan-1-amine
PubChem CID65303583
Molecular FormulaC18H29NO
Molecular Weight275.44 g/mol
Exact Mass275.22
IUPAC Name4-(2,2-dimethyl-3H-1-benzofuran-5-yl)-N-(2-methylpropyl)butan-1-amine
SMILESCC(C)CNCCCCc1ccc2c(c1)CC(C)(C)O2
InChIInChI=1S/C18H29NO/c1-14(2)13-19-10-6-5-7-15-8-9-17-16(11-15)12-18(3,4)20-17/h8-9,11,14,19H,5-7,10,12-13H2,1-4H3
InChIKeyKCYUPRFJYLSXQE-UHFFFAOYSA-N
XLogP3.97
TPSA21.26 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 ≤ 53.97
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-(2,2-dimethyl-3H-1-benzofuran-5-yl)-N-ethylpentan-1-amine
CID 65305304
N-[6-(2,2-dimethyl-3H-1-benzofuran-5-yl)hexyl]cyclopropanamine
CID 65306067
5-(2,2-dimethyl-3H-1-benzofuran-5-yl)pentan-1-amine
CID 65305870
4-(3,3-dimethyl-2H-1-benzofuran-5-yl)-N-(2-methylpropyl)butan-1-amine
CID 107294634
N-(2-methylpropyl)-6-(5,6,7,8-tetrahydronaphthalen-2-yl)hexan-1-amine
CID 65308449
2-cyclopropyl-N-[(2,2-dimethyl-3H-1-benzofuran-5-yl)methyl]propan-1-amine
CID 115614307
N-[(2,2-dimethyl-3H-1-benzofuran-5-yl)methyl]propan-1-amine
CID 63270798
3-cyclopropyl-N-[(2,2-dimethyl-3H-1-benzofuran-5-yl)methyl]propan-1-amine
CID 115639598
4-(2,2-dimethyl-3H-1-benzofuran-5-yl)-2,2-dimethyl-N-propan-2-ylbutan-1-amine
CID 65306701
N-[(2,2-dimethyl-3H-1-benzofuran-5-yl)methyl]-2-methylsulfanylethanamine
CID 63378459
N-[(2,2-dimethyl-3H-1-benzofuran-5-yl)methyl]-2-pyrrolidin-1-ylpropan-1-amine
CID 78943038
N-[(2,2-dimethyl-3H-1-benzofuran-5-yl)methyl]hydroxylamine
CID 82684913

Frequently Asked Questions

What is the IUPAC name of 4-(2,2-dimethyl-3H-1-benzofuran-5-yl)-N-(2-methylpropyl)butan-1-amine?
The IUPAC name of 4-(2,2-dimethyl-3H-1-benzofuran-5-yl)-N-(2-methylpropyl)butan-1-amine (CID 65303583) is 4-(2,2-dimethyl-3H-1-benzofuran-5-yl)-N-(2-methylpropyl)butan-1-amine.
What is the SMILES notation for 4-(2,2-dimethyl-3H-1-benzofuran-5-yl)-N-(2-methylpropyl)butan-1-amine?
The canonical SMILES for 4-(2,2-dimethyl-3H-1-benzofuran-5-yl)-N-(2-methylpropyl)butan-1-amine is CC(C)CNCCCCc1ccc2c(c1)CC(C)(C)O2.
What is the InChIKey of 4-(2,2-dimethyl-3H-1-benzofuran-5-yl)-N-(2-methylpropyl)butan-1-amine?
The InChIKey is KCYUPRFJYLSXQE-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H29NO/c1-14(2)13-19-10-6-5-7-15-8-9-17-16(11-15)12-18(3,4)20-17/h8-9,11,14,19H,5-7,10,12-13H2,1-4H3.
What are the key properties of 4-(2,2-dimethyl-3H-1-benzofuran-5-yl)-N-(2-methylpropyl)butan-1-amine?
4-(2,2-dimethyl-3H-1-benzofuran-5-yl)-N-(2-methylpropyl)butan-1-amine has a molecular weight of 275.44 g/mol, XLogP of 3.97, 7 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2,2-dimethyl-3H-1-benzofuran-5-yl)-N-(2-methylpropyl)butan-1-amine is sourced from PubChem (CID 65303583), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).