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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Related Compounds

(4R)-1-[(2,2-dimethyl-3H-1-benzofuran-5-yl)methyl]-N,N-dimethylazepan-4-amine
CID 95729180
1-[(2,2-dimethyl-3H-1-benzofuran-5-yl)methyl]piperidine-4-carboxamide
CID 126794663
1-[(3R)-1-[(2,2-dimethyl-3H-1-benzofuran-5-yl)methyl]pyrrolidin-3-yl]-4-ethylpiperazine
CID 97159105
(3R)-1-[(2,2-dimethyl-3H-1-benzofuran-5-yl)methyl]-3-(1-methylimidazol-2-yl)piperidine
CID 99931645
(3aS,6aS)-5-[(2,2-dimethyl-3H-1-benzofuran-5-yl)methyl]-1-methyl-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrole
CID 70746185
4-[1-[(2,2-dimethyl-3H-1-benzofuran-5-yl)methyl]piperidin-4-yl]-5-methylpyrimidine
CID 74236987
8-[(2,2-dimethyl-3H-1-benzofuran-5-yl)methyl]-1-oxa-8-azaspiro[4.5]decan-3-ol
CID 74234956
(5S)-9-[(2,2-dimethyl-3H-1-benzofuran-5-yl)methyl]-1-oxa-3,9-diazaspiro[4.6]undecan-2-one
CID 99936096
2-(dimethylamino)-8-[(2,2-dimethyl-3H-1-benzofuran-5-yl)methyl]-1,3,8-triazaspiro[4.5]dec-1-en-4-one
CID 74246970
N-[(2,2-dimethyl-3H-1-benzofuran-5-yl)methyl]-1-ethylpiperidin-4-amine
CID 63271340
6-[(2,2-dimethyl-3H-1-benzofuran-5-yl)methyl]-2-ethoxy-6-azaspiro[3.4]octane
CID 126807038
1-[(4-amino-3-fluorophenyl)methyl]-N,N-dimethylpiperidin-4-amine
CID 55159077

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).