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

C16H23NO2 — CID 64508814

IUPACN-[(2,2-dimethyl-3H-1-benzofuran-7-yl)methyl]-3-ethenoxypropan-1-amine
SMILESC=COCCCNCc1cccc2c1OC(C)(C)C2
InChIInChI=1S/C16H23NO2/c1-4-18-10-6-9-17-12-14-8-5-7-13-11-16(2,3)19-15(13)14/h4-5,7-8,17H,1,6,9-12H2,2-3H3
InChIKeyPGDUVHNKBRHJSD-UHFFFAOYSA-N
MW261.37 g/mol
LogP3.04
Rot. Bonds7

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

N-[(2,2-dimethyl-3H-1-benzofuran-7-yl)methyl]-3-ethenoxypropan-1-amine (PubChem CID 64508814) has the molecular formula C16H23NO2 and a molecular weight of 261.37 g/mol. Its IUPAC name is N-[(2,2-dimethyl-3H-1-benzofuran-7-yl)methyl]-3-ethenoxypropan-1-amine.

Molecular Properties

Compound NameN-[(2,2-dimethyl-3H-1-benzofuran-7-yl)methyl]-3-ethenoxypropan-1-amine
PubChem CID64508814
Molecular FormulaC16H23NO2
Molecular Weight261.37 g/mol
Exact Mass261.17
IUPAC NameN-[(2,2-dimethyl-3H-1-benzofuran-7-yl)methyl]-3-ethenoxypropan-1-amine
SMILESC=COCCCNCc1cccc2c1OC(C)(C)C2
InChIInChI=1S/C16H23NO2/c1-4-18-10-6-9-17-12-14-8-5-7-13-11-16(2,3)19-15(13)14/h4-5,7-8,17H,1,6,9-12H2,2-3H3
InChIKeyPGDUVHNKBRHJSD-UHFFFAOYSA-N
XLogP3.04
TPSA30.49 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500261.37
LogP ≤ 53.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

3-(cyclopropylmethoxy)-N-[(2,2-dimethyl-3H-1-benzofuran-7-yl)methyl]propan-1-amine
CID 64508361
N-[(2,2-dimethyl-3H-1-benzofuran-7-yl)methyl]-3-methylsulfonylpropan-1-amine
CID 64508823
ethyl 4-[(2,2-dimethyl-3H-1-benzofuran-7-yl)methylamino]butanoate
CID 64580653
N-(2,3-dihydro-1,4-benzodioxin-5-ylmethyl)-3-ethenoxypropan-1-amine
CID 43583752
N-[(2,2-dimethyl-3H-1-benzofuran-7-yl)methyl]-3-pyrazol-1-ylpropan-1-amine
CID 115641542
2-cyclopentyl-N-[(2,2-dimethyl-3H-1-benzofuran-7-yl)methyl]ethanamine
CID 64507929
N-(2,3-dihydro-1H-indol-7-ylmethyl)-3-ethenoxypropan-1-amine
CID 80649994
2-[(3-ethenoxypropylamino)methyl]phenol
CID 28725894
4-[[(2,2-dimethyl-3H-1-benzofuran-7-yl)methylamino]methyl]phenol
CID 115641600
3-ethenoxy-N-(1,2,3,4-tetrahydroquinolin-8-ylmethyl)propan-1-amine
CID 80650089
1-(2,2-dimethyl-3H-1-benzofuran-7-yl)-N-(1H-1,2,4-triazol-5-ylmethyl)methanamine
CID 64508375
N-[2-(2,2-dimethyl-3H-1-benzofuran-7-yl)ethyl]propan-1-amine
CID 64865774

Frequently Asked Questions

What is the IUPAC name of N-[(2,2-dimethyl-3H-1-benzofuran-7-yl)methyl]-3-ethenoxypropan-1-amine?
The IUPAC name of N-[(2,2-dimethyl-3H-1-benzofuran-7-yl)methyl]-3-ethenoxypropan-1-amine (CID 64508814) is N-[(2,2-dimethyl-3H-1-benzofuran-7-yl)methyl]-3-ethenoxypropan-1-amine.
What is the SMILES notation for N-[(2,2-dimethyl-3H-1-benzofuran-7-yl)methyl]-3-ethenoxypropan-1-amine?
The canonical SMILES for N-[(2,2-dimethyl-3H-1-benzofuran-7-yl)methyl]-3-ethenoxypropan-1-amine is C=COCCCNCc1cccc2c1OC(C)(C)C2.
What is the InChIKey of N-[(2,2-dimethyl-3H-1-benzofuran-7-yl)methyl]-3-ethenoxypropan-1-amine?
The InChIKey is PGDUVHNKBRHJSD-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H23NO2/c1-4-18-10-6-9-17-12-14-8-5-7-13-11-16(2,3)19-15(13)14/h4-5,7-8,17H,1,6,9-12H2,2-3H3.
What are the key properties of N-[(2,2-dimethyl-3H-1-benzofuran-7-yl)methyl]-3-ethenoxypropan-1-amine?
N-[(2,2-dimethyl-3H-1-benzofuran-7-yl)methyl]-3-ethenoxypropan-1-amine has a molecular weight of 261.37 g/mol, XLogP of 3.04, 7 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]-3-ethenoxypropan-1-amine is sourced from PubChem (CID 64508814), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).