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

C17H25NOS — CID 80600345

IUPACN-[(2,2-dimethyl-3H-1-benzofuran-7-yl)methyl]-1-(thian-2-yl)methanamine
SMILESCC1(C)Cc2cccc(CNCC3CCCCS3)c2O1
InChIInChI=1S/C17H25NOS/c1-17(2)10-13-6-5-7-14(16(13)19-17)11-18-12-15-8-3-4-9-20-15/h5-7,15,18H,3-4,8-12H2,1-2H3
InChIKeyZVDNSWUPFSXJGE-UHFFFAOYSA-N
MW291.46 g/mol
LogP3.78
Rot. Bonds4

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

N-[(2,2-dimethyl-3H-1-benzofuran-7-yl)methyl]-1-(thian-2-yl)methanamine (PubChem CID 80600345) has the molecular formula C17H25NOS and a molecular weight of 291.46 g/mol. Its IUPAC name is N-[(2,2-dimethyl-3H-1-benzofuran-7-yl)methyl]-1-(thian-2-yl)methanamine.

Molecular Properties

Compound NameN-[(2,2-dimethyl-3H-1-benzofuran-7-yl)methyl]-1-(thian-2-yl)methanamine
PubChem CID80600345
Molecular FormulaC17H25NOS
Molecular Weight291.46 g/mol
Exact Mass291.17
IUPAC NameN-[(2,2-dimethyl-3H-1-benzofuran-7-yl)methyl]-1-(thian-2-yl)methanamine
SMILESCC1(C)Cc2cccc(CNCC3CCCCS3)c2O1
InChIInChI=1S/C17H25NOS/c1-17(2)10-13-6-5-7-14(16(13)19-17)11-18-12-15-8-3-4-9-20-15/h5-7,15,18H,3-4,8-12H2,1-2H3
InChIKeyZVDNSWUPFSXJGE-UHFFFAOYSA-N
XLogP3.78
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.46
LogP ≤ 53.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

N-[(2,2-dimethyl-3H-1-benzofuran-7-yl)methyl]-1-(2-methylcyclopentyl)methanamine
CID 107417645
2-cyclopentyl-N-[(2,2-dimethyl-3H-1-benzofuran-7-yl)methyl]ethanamine
CID 64507929
N-[(2,2-dimethyl-3H-1-benzofuran-7-yl)methyl]cyclohexanamine
CID 64509473
N-[(2,2-dimethyl-3H-1-benzofuran-7-yl)methyl]thian-4-amine
CID 115641639
1-[[(2,2-dimethyl-3H-1-benzofuran-7-yl)methylamino]methyl]cyclohexan-1-ol
CID 64688757
N-(naphthalen-1-ylmethyl)-1-(thian-2-yl)methanamine
CID 80594885
N-[(2,2-dimethyl-3H-1-benzofuran-7-yl)methyl]-1-(1,4-dioxan-2-yl)methanamine
CID 64509045
1-cyclohexyl-N-[(2,2-dimethyl-3H-1-benzofuran-7-yl)methyl]ethanamine
CID 64508824
N-[(2-bromophenyl)methyl]-1-(thian-2-yl)methanamine
CID 80600662
1,1-dicyclopropyl-N-[(2,2-dimethyl-3H-1-benzofuran-7-yl)methyl]methanamine
CID 64508357
4-[[(2,2-dimethyl-3H-1-benzofuran-7-yl)methylamino]methyl]phenol
CID 115641600
3-(cyclopropylmethoxy)-N-[(2,2-dimethyl-3H-1-benzofuran-7-yl)methyl]propan-1-amine
CID 64508361

Frequently Asked Questions

What is the IUPAC name of N-[(2,2-dimethyl-3H-1-benzofuran-7-yl)methyl]-1-(thian-2-yl)methanamine?
The IUPAC name of N-[(2,2-dimethyl-3H-1-benzofuran-7-yl)methyl]-1-(thian-2-yl)methanamine (CID 80600345) is N-[(2,2-dimethyl-3H-1-benzofuran-7-yl)methyl]-1-(thian-2-yl)methanamine.
What is the SMILES notation for N-[(2,2-dimethyl-3H-1-benzofuran-7-yl)methyl]-1-(thian-2-yl)methanamine?
The canonical SMILES for N-[(2,2-dimethyl-3H-1-benzofuran-7-yl)methyl]-1-(thian-2-yl)methanamine is CC1(C)Cc2cccc(CNCC3CCCCS3)c2O1.
What is the InChIKey of N-[(2,2-dimethyl-3H-1-benzofuran-7-yl)methyl]-1-(thian-2-yl)methanamine?
The InChIKey is ZVDNSWUPFSXJGE-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H25NOS/c1-17(2)10-13-6-5-7-14(16(13)19-17)11-18-12-15-8-3-4-9-20-15/h5-7,15,18H,3-4,8-12H2,1-2H3.
What are the key properties of N-[(2,2-dimethyl-3H-1-benzofuran-7-yl)methyl]-1-(thian-2-yl)methanamine?
N-[(2,2-dimethyl-3H-1-benzofuran-7-yl)methyl]-1-(thian-2-yl)methanamine has a molecular weight of 291.46 g/mol, XLogP of 3.78, 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-(thian-2-yl)methanamine is sourced from PubChem (CID 80600345), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).