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

C18H29NO — CID 107294634

IUPAC4-(3,3-dimethyl-2H-1-benzofuran-5-yl)-N-(2-methylpropyl)butan-1-amine
SMILESCC(C)CNCCCCc1ccc2c(c1)C(C)(C)CO2
InChIInChI=1S/C18H29NO/c1-14(2)12-19-10-6-5-7-15-8-9-17-16(11-15)18(3,4)13-20-17/h8-9,11,14,19H,5-7,10,12-13H2,1-4H3
InChIKeyAWBDZJWPCJYFCB-UHFFFAOYSA-N
MW275.44 g/mol
LogP3.92
Rot. Bonds7

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

4-(3,3-dimethyl-2H-1-benzofuran-5-yl)-N-(2-methylpropyl)butan-1-amine (PubChem CID 107294634) has the molecular formula C18H29NO and a molecular weight of 275.44 g/mol. Its IUPAC name is 4-(3,3-dimethyl-2H-1-benzofuran-5-yl)-N-(2-methylpropyl)butan-1-amine.

Molecular Properties

Compound Name4-(3,3-dimethyl-2H-1-benzofuran-5-yl)-N-(2-methylpropyl)butan-1-amine
PubChem CID107294634
Molecular FormulaC18H29NO
Molecular Weight275.44 g/mol
Exact Mass275.22
IUPAC Name4-(3,3-dimethyl-2H-1-benzofuran-5-yl)-N-(2-methylpropyl)butan-1-amine
SMILESCC(C)CNCCCCc1ccc2c(c1)C(C)(C)CO2
InChIInChI=1S/C18H29NO/c1-14(2)12-19-10-6-5-7-15-8-9-17-16(11-15)18(3,4)13-20-17/h8-9,11,14,19H,5-7,10,12-13H2,1-4H3
InChIKeyAWBDZJWPCJYFCB-UHFFFAOYSA-N
XLogP3.92
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 ≤ 53.92
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

4-(3,3-dimethyl-2H-1-benzofuran-5-yl)-N-ethylbutan-1-amine
CID 107294643
4-(2,2-dimethyl-3H-1-benzofuran-5-yl)-N-(2-methylpropyl)butan-1-amine
CID 65303583
2-(3,3-dimethyl-2H-1-benzofuran-5-yl)ethanamine
CID 82604219
N-(2-methylpropyl)-6-(5,6,7,8-tetrahydronaphthalen-2-yl)hexan-1-amine
CID 65308449
N-[5-(3,3-dimethyl-2H-1-benzofuran-5-yl)-3-methylpentyl]cyclopropanamine
CID 107294650
N-[2-[2-(3,3-dimethyl-2H-1-benzofuran-5-yl)ethoxy]ethyl]-2-methylpropan-2-amine
CID 107294645
5-(4-butylphenyl)-N-(2-methylpropyl)pentan-1-amine
CID 65300670
4-[3-(difluoromethyl)phenyl]-N-(2-methylpropyl)butan-1-amine
CID 113329285
1-(3,3-dimethyl-2H-1-benzofuran-5-yl)butane-2-sulfonic acid
CID 154161287
4-(3-cyclopropylphenyl)-N-(2-methylpropyl)butan-1-amine
CID 79976953
5-(3-fluoro-4-methoxyphenyl)-N-(2-methylpropyl)pentan-1-amine
CID 65305492
N-(2-methylpropyl)-4-(5-methylthiophen-2-yl)butan-1-amine
CID 65305317

Frequently Asked Questions

What is the IUPAC name of 4-(3,3-dimethyl-2H-1-benzofuran-5-yl)-N-(2-methylpropyl)butan-1-amine?
The IUPAC name of 4-(3,3-dimethyl-2H-1-benzofuran-5-yl)-N-(2-methylpropyl)butan-1-amine (CID 107294634) is 4-(3,3-dimethyl-2H-1-benzofuran-5-yl)-N-(2-methylpropyl)butan-1-amine.
What is the SMILES notation for 4-(3,3-dimethyl-2H-1-benzofuran-5-yl)-N-(2-methylpropyl)butan-1-amine?
The canonical SMILES for 4-(3,3-dimethyl-2H-1-benzofuran-5-yl)-N-(2-methylpropyl)butan-1-amine is CC(C)CNCCCCc1ccc2c(c1)C(C)(C)CO2.
What is the InChIKey of 4-(3,3-dimethyl-2H-1-benzofuran-5-yl)-N-(2-methylpropyl)butan-1-amine?
The InChIKey is AWBDZJWPCJYFCB-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H29NO/c1-14(2)12-19-10-6-5-7-15-8-9-17-16(11-15)18(3,4)13-20-17/h8-9,11,14,19H,5-7,10,12-13H2,1-4H3.
What are the key properties of 4-(3,3-dimethyl-2H-1-benzofuran-5-yl)-N-(2-methylpropyl)butan-1-amine?
4-(3,3-dimethyl-2H-1-benzofuran-5-yl)-N-(2-methylpropyl)butan-1-amine has a molecular weight of 275.44 g/mol, XLogP of 3.92, 7 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3,3-dimethyl-2H-1-benzofuran-5-yl)-N-(2-methylpropyl)butan-1-amine is sourced from PubChem (CID 107294634), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).