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

C15H23NO3S — CID 64508823

IUPACN-[(2,2-dimethyl-3H-1-benzofuran-7-yl)methyl]-3-methylsulfonylpropan-1-amine
SMILESCC1(C)Cc2cccc(CNCCCS(C)(=O)=O)c2O1
InChIInChI=1S/C15H23NO3S/c1-15(2)10-12-6-4-7-13(14(12)19-15)11-16-8-5-9-20(3,17)18/h4,6-7,16H,5,8-11H2,1-3H3
InChIKeyVCQLNJLOSHRMGX-UHFFFAOYSA-N
MW297.42 g/mol
LogP1.92
Rot. Bonds6

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

N-[(2,2-dimethyl-3H-1-benzofuran-7-yl)methyl]-3-methylsulfonylpropan-1-amine (PubChem CID 64508823) has the molecular formula C15H23NO3S and a molecular weight of 297.42 g/mol. Its IUPAC name is N-[(2,2-dimethyl-3H-1-benzofuran-7-yl)methyl]-3-methylsulfonylpropan-1-amine.

Molecular Properties

Compound NameN-[(2,2-dimethyl-3H-1-benzofuran-7-yl)methyl]-3-methylsulfonylpropan-1-amine
PubChem CID64508823
Molecular FormulaC15H23NO3S
Molecular Weight297.42 g/mol
Exact Mass297.14
IUPAC NameN-[(2,2-dimethyl-3H-1-benzofuran-7-yl)methyl]-3-methylsulfonylpropan-1-amine
SMILESCC1(C)Cc2cccc(CNCCCS(C)(=O)=O)c2O1
InChIInChI=1S/C15H23NO3S/c1-15(2)10-12-6-4-7-13(14(12)19-15)11-16-8-5-9-20(3,17)18/h4,6-7,16H,5,8-11H2,1-3H3
InChIKeyVCQLNJLOSHRMGX-UHFFFAOYSA-N
XLogP1.92
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.42
LogP ≤ 51.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

N-[(2,2-dimethyl-3H-1-benzofuran-7-yl)methyl]-3-pyrazol-1-ylpropan-1-amine
CID 115641542
N-[(2,2-dimethyl-3H-1-benzofuran-7-yl)methyl]-3-ethenoxypropan-1-amine
CID 64508814
ethyl 4-[(2,2-dimethyl-3H-1-benzofuran-7-yl)methylamino]butanoate
CID 64580653
3-(cyclopropylmethoxy)-N-[(2,2-dimethyl-3H-1-benzofuran-7-yl)methyl]propan-1-amine
CID 64508361
2-cyclopentyl-N-[(2,2-dimethyl-3H-1-benzofuran-7-yl)methyl]ethanamine
CID 64507929
N-[2-[(2,2-dimethyl-3H-1-benzofuran-7-yl)methylamino]ethyl]thiophene-2-carboxamide
CID 119137508
4-[[(2,2-dimethyl-3H-1-benzofuran-7-yl)methylamino]methyl]phenol
CID 115641600
N-[2-(2,2-dimethyl-3H-1-benzofuran-7-yl)ethyl]propan-1-amine
CID 64865774
(2,2-dimethyl-3H-1-benzofuran-7-yl)methanamine
CID 18525713
1-[[(2,2-dimethyl-3H-1-benzofuran-7-yl)methylamino]methyl]cyclohexan-1-ol
CID 64688757
3-[(2,2-dimethyl-3H-1-benzofuran-7-yl)methylamino]-1,1-difluoropropan-2-ol
CID 103731540
2-(2,2-dimethyl-3H-1-benzofuran-7-yl)-N-methylethanamine
CID 64865974

Frequently Asked Questions

What is the IUPAC name of N-[(2,2-dimethyl-3H-1-benzofuran-7-yl)methyl]-3-methylsulfonylpropan-1-amine?
The IUPAC name of N-[(2,2-dimethyl-3H-1-benzofuran-7-yl)methyl]-3-methylsulfonylpropan-1-amine (CID 64508823) is N-[(2,2-dimethyl-3H-1-benzofuran-7-yl)methyl]-3-methylsulfonylpropan-1-amine.
What is the SMILES notation for N-[(2,2-dimethyl-3H-1-benzofuran-7-yl)methyl]-3-methylsulfonylpropan-1-amine?
The canonical SMILES for N-[(2,2-dimethyl-3H-1-benzofuran-7-yl)methyl]-3-methylsulfonylpropan-1-amine is CC1(C)Cc2cccc(CNCCCS(C)(=O)=O)c2O1.
What is the InChIKey of N-[(2,2-dimethyl-3H-1-benzofuran-7-yl)methyl]-3-methylsulfonylpropan-1-amine?
The InChIKey is VCQLNJLOSHRMGX-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H23NO3S/c1-15(2)10-12-6-4-7-13(14(12)19-15)11-16-8-5-9-20(3,17)18/h4,6-7,16H,5,8-11H2,1-3H3.
What are the key properties of N-[(2,2-dimethyl-3H-1-benzofuran-7-yl)methyl]-3-methylsulfonylpropan-1-amine?
N-[(2,2-dimethyl-3H-1-benzofuran-7-yl)methyl]-3-methylsulfonylpropan-1-amine has a molecular weight of 297.42 g/mol, XLogP of 1.92, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2,2-dimethyl-3H-1-benzofuran-7-yl)methyl]-3-methylsulfonylpropan-1-amine is sourced from PubChem (CID 64508823), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).