1-[(2,2-dimethyl-3H-1-benzofuran-5-yl)methyl]-N,N-dimethylazepan-4-amine

C19H30N2O — CID 56916128

IUPAC1-[(2,2-dimethyl-3H-1-benzofuran-5-yl)methyl]-N,N-dimethylazepan-4-amine
SMILESCN(C)C1CCCN(Cc2ccc3c(c2)CC(C)(C)O3)CC1
InChIInChI=1S/C19H30N2O/c1-19(2)13-16-12-15(7-8-18(16)22-19)14-21-10-5-6-17(9-11-21)20(3)4/h7-8,12,17H,5-6,9-11,13-14H2,1-4H3
InChIKeyPWAYCEPLFBVWKZ-UHFFFAOYSA-N
MW302.46 g/mol
LogP3.32
Rot. Bonds3

About 1-[(2,2-dimethyl-3H-1-benzofuran-5-yl)methyl]-N,N-dimethylazepan-4-amine

1-[(2,2-dimethyl-3H-1-benzofuran-5-yl)methyl]-N,N-dimethylazepan-4-amine (PubChem CID 56916128) has the molecular formula C19H30N2O and a molecular weight of 302.46 g/mol. Its IUPAC name is 1-[(2,2-dimethyl-3H-1-benzofuran-5-yl)methyl]-N,N-dimethylazepan-4-amine.

Molecular Properties

Compound Name1-[(2,2-dimethyl-3H-1-benzofuran-5-yl)methyl]-N,N-dimethylazepan-4-amine
PubChem CID56916128
Molecular FormulaC19H30N2O
Molecular Weight302.46 g/mol
Exact Mass302.24
IUPAC Name1-[(2,2-dimethyl-3H-1-benzofuran-5-yl)methyl]-N,N-dimethylazepan-4-amine
SMILESCN(C)C1CCCN(Cc2ccc3c(c2)CC(C)(C)O3)CC1
InChIInChI=1S/C19H30N2O/c1-19(2)13-16-12-15(7-8-18(16)22-19)14-21-10-5-6-17(9-11-21)20(3)4/h7-8,12,17H,5-6,9-11,13-14H2,1-4H3
InChIKeyPWAYCEPLFBVWKZ-UHFFFAOYSA-N
XLogP3.32
TPSA15.71 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.46
LogP ≤ 53.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-[(2,2-dimethyl-3H-1-benzofuran-5-yl)methyl]-N,N-dimethylazepan-4-amine?
The IUPAC name of 1-[(2,2-dimethyl-3H-1-benzofuran-5-yl)methyl]-N,N-dimethylazepan-4-amine (CID 56916128) is 1-[(2,2-dimethyl-3H-1-benzofuran-5-yl)methyl]-N,N-dimethylazepan-4-amine.
What is the SMILES notation for 1-[(2,2-dimethyl-3H-1-benzofuran-5-yl)methyl]-N,N-dimethylazepan-4-amine?
The canonical SMILES for 1-[(2,2-dimethyl-3H-1-benzofuran-5-yl)methyl]-N,N-dimethylazepan-4-amine is CN(C)C1CCCN(Cc2ccc3c(c2)CC(C)(C)O3)CC1.
What is the InChIKey of 1-[(2,2-dimethyl-3H-1-benzofuran-5-yl)methyl]-N,N-dimethylazepan-4-amine?
The InChIKey is PWAYCEPLFBVWKZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H30N2O/c1-19(2)13-16-12-15(7-8-18(16)22-19)14-21-10-5-6-17(9-11-21)20(3)4/h7-8,12,17H,5-6,9-11,13-14H2,1-4H3.
What are the key properties of 1-[(2,2-dimethyl-3H-1-benzofuran-5-yl)methyl]-N,N-dimethylazepan-4-amine?
1-[(2,2-dimethyl-3H-1-benzofuran-5-yl)methyl]-N,N-dimethylazepan-4-amine has a molecular weight of 302.46 g/mol, XLogP of 3.32, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2,2-dimethyl-3H-1-benzofuran-5-yl)methyl]-N,N-dimethylazepan-4-amine is sourced from PubChem (CID 56916128), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).