N-[(2,2-dimethyl-3H-1-benzofuran-7-yl)methyl]-1-thiophen-3-ylethanamine

C17H21NOS — CID 64508623

IUPACN-[(2,2-dimethyl-3H-1-benzofuran-7-yl)methyl]-1-thiophen-3-ylethanamine
SMILESCC(NCc1cccc2c1OC(C)(C)C2)c1ccsc1
InChIInChI=1S/C17H21NOS/c1-12(15-7-8-20-11-15)18-10-14-6-4-5-13-9-17(2,3)19-16(13)14/h4-8,11-12,18H,9-10H2,1-3H3
InChIKeyDPQAKUIGELKMSB-UHFFFAOYSA-N
MW287.43 g/mol
LogP4.31
Rot. Bonds4

About N-[(2,2-dimethyl-3H-1-benzofuran-7-yl)methyl]-1-thiophen-3-ylethanamine

N-[(2,2-dimethyl-3H-1-benzofuran-7-yl)methyl]-1-thiophen-3-ylethanamine (PubChem CID 64508623) has the molecular formula C17H21NOS and a molecular weight of 287.43 g/mol. Its IUPAC name is N-[(2,2-dimethyl-3H-1-benzofuran-7-yl)methyl]-1-thiophen-3-ylethanamine.

Molecular Properties

Compound NameN-[(2,2-dimethyl-3H-1-benzofuran-7-yl)methyl]-1-thiophen-3-ylethanamine
PubChem CID64508623
Molecular FormulaC17H21NOS
Molecular Weight287.43 g/mol
Exact Mass287.13
IUPAC NameN-[(2,2-dimethyl-3H-1-benzofuran-7-yl)methyl]-1-thiophen-3-ylethanamine
SMILESCC(NCc1cccc2c1OC(C)(C)C2)c1ccsc1
InChIInChI=1S/C17H21NOS/c1-12(15-7-8-20-11-15)18-10-14-6-4-5-13-9-17(2,3)19-16(13)14/h4-8,11-12,18H,9-10H2,1-3H3
InChIKeyDPQAKUIGELKMSB-UHFFFAOYSA-N
XLogP4.31
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.43
LogP ≤ 54.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

1,1-dicyclopropyl-N-[(2,2-dimethyl-3H-1-benzofuran-7-yl)methyl]methanamine
CID 64508357
N-[(2,2-dimethyl-3H-1-benzofuran-7-yl)methyl]hexan-2-amine
CID 64508402
N-[(2,2-dimethyl-3H-1-benzofuran-7-yl)methyl]-1-(4-methyl-1,2,4-triazol-3-yl)ethanamine
CID 64507036
2-N-[(2,2-dimethyl-3H-1-benzofuran-7-yl)methyl]-1-N,1-N-diethylpropane-1,2-diamine
CID 64508400
1-cyclohexyl-N-[(2,2-dimethyl-3H-1-benzofuran-7-yl)methyl]ethanamine
CID 64508824
N-[(2,2-dimethyl-3H-1-benzofuran-7-yl)methyl]-1-(1,3-thiazol-2-yl)propan-1-amine
CID 64509268
N-[(2-cyclopropylphenyl)methyl]-1-thiophen-3-ylethanamine
CID 79984304
1-(2,2-dimethyl-3H-1-benzofuran-7-yl)propan-2-amine
CID 64508577
(2,2-dimethyl-3H-1-benzofuran-7-yl)methanamine
CID 18525713
2-(2,2-dimethyl-3H-1-benzofuran-7-yl)-N-methylethanamine
CID 64865974
4-[[(2,2-dimethyl-3H-1-benzofuran-7-yl)methylamino]methyl]phenol
CID 115641600
1-thiophen-3-yl-N-[[2-(trifluoromethyl)phenyl]methyl]ethanamine
CID 62842187

Frequently Asked Questions

What is the IUPAC name of N-[(2,2-dimethyl-3H-1-benzofuran-7-yl)methyl]-1-thiophen-3-ylethanamine?
The IUPAC name of N-[(2,2-dimethyl-3H-1-benzofuran-7-yl)methyl]-1-thiophen-3-ylethanamine (CID 64508623) is N-[(2,2-dimethyl-3H-1-benzofuran-7-yl)methyl]-1-thiophen-3-ylethanamine.
What is the SMILES notation for N-[(2,2-dimethyl-3H-1-benzofuran-7-yl)methyl]-1-thiophen-3-ylethanamine?
The canonical SMILES for N-[(2,2-dimethyl-3H-1-benzofuran-7-yl)methyl]-1-thiophen-3-ylethanamine is CC(NCc1cccc2c1OC(C)(C)C2)c1ccsc1.
What is the InChIKey of N-[(2,2-dimethyl-3H-1-benzofuran-7-yl)methyl]-1-thiophen-3-ylethanamine?
The InChIKey is DPQAKUIGELKMSB-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21NOS/c1-12(15-7-8-20-11-15)18-10-14-6-4-5-13-9-17(2,3)19-16(13)14/h4-8,11-12,18H,9-10H2,1-3H3.
What are the key properties of N-[(2,2-dimethyl-3H-1-benzofuran-7-yl)methyl]-1-thiophen-3-ylethanamine?
N-[(2,2-dimethyl-3H-1-benzofuran-7-yl)methyl]-1-thiophen-3-ylethanamine has a molecular weight of 287.43 g/mol, XLogP of 4.31, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2,2-dimethyl-3H-1-benzofuran-7-yl)methyl]-1-thiophen-3-ylethanamine is sourced from PubChem (CID 64508623), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).