2-chloro-N-[(2,2-dimethyl-3H-1-benzofuran-5-yl)methyl]prop-2-en-1-amine

C14H18ClNO — CID 115645149

IUPAC2-chloro-N-[(2,2-dimethyl-3H-1-benzofuran-5-yl)methyl]prop-2-en-1-amine
SMILESC=C(Cl)CNCc1ccc2c(c1)CC(C)(C)O2
InChIInChI=1S/C14H18ClNO/c1-10(15)8-16-9-11-4-5-13-12(6-11)7-14(2,3)17-13/h4-6,16H,1,7-9H2,2-3H3
InChIKeyGFMZGKDGGVTSGZ-UHFFFAOYSA-N
MW251.76 g/mol
LogP3.24
Rot. Bonds4

About 2-chloro-N-[(2,2-dimethyl-3H-1-benzofuran-5-yl)methyl]prop-2-en-1-amine

2-chloro-N-[(2,2-dimethyl-3H-1-benzofuran-5-yl)methyl]prop-2-en-1-amine (PubChem CID 115645149) has the molecular formula C14H18ClNO and a molecular weight of 251.76 g/mol. Its IUPAC name is 2-chloro-N-[(2,2-dimethyl-3H-1-benzofuran-5-yl)methyl]prop-2-en-1-amine.

Molecular Properties

Compound Name2-chloro-N-[(2,2-dimethyl-3H-1-benzofuran-5-yl)methyl]prop-2-en-1-amine
PubChem CID115645149
Molecular FormulaC14H18ClNO
Molecular Weight251.76 g/mol
Exact Mass251.11
IUPAC Name2-chloro-N-[(2,2-dimethyl-3H-1-benzofuran-5-yl)methyl]prop-2-en-1-amine
SMILESC=C(Cl)CNCc1ccc2c(c1)CC(C)(C)O2
InChIInChI=1S/C14H18ClNO/c1-10(15)8-16-9-11-4-5-13-12(6-11)7-14(2,3)17-13/h4-6,16H,1,7-9H2,2-3H3
InChIKeyGFMZGKDGGVTSGZ-UHFFFAOYSA-N
XLogP3.24
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.76
LogP ≤ 53.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

N-[(2,2-dimethyl-3H-1-benzofuran-5-yl)methyl]hydroxylamine
CID 82684913
2-[(2,2-dimethyl-3H-1-benzofuran-5-yl)methylamino]-N,N-diethylacetamide
CID 115614318
N-[(2,2-dimethyl-3H-1-benzofuran-5-yl)methyl]-2-methylsulfanylethanamine
CID 63378459
N-[(2,2-dimethyl-3H-1-benzofuran-5-yl)methyl]propan-1-amine
CID 63270798
N-cyclohexyl-2-[(2,2-dimethyl-3H-1-benzofuran-5-yl)methylamino]acetamide
CID 119129103
N-[(2,2-dimethyl-3H-1-benzofuran-5-yl)methyl]-2,2,2-trifluoroethanamine
CID 63270799
N-[(2,2-dimethyl-3H-1-benzofuran-5-yl)methyl]-3,3-dimethylbutan-1-amine
CID 115614218
N-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylmethyl)-1-(2,2-dimethyl-3H-1-benzofuran-5-yl)methanamine
CID 119122037
N-[(2,2-dimethyl-3H-1-benzofuran-5-yl)methyl]but-3-en-2-amine
CID 113254593
N-[(2,2-dimethyl-3H-1-benzofuran-5-yl)methyl]-2-methylpropan-2-amine
CID 63270797
2-cyclopropyl-N-[(2,2-dimethyl-3H-1-benzofuran-5-yl)methyl]propan-1-amine
CID 115614307
2-[2-[(2,2-dimethyl-3H-1-benzofuran-5-yl)methylamino]ethoxy]acetamide
CID 106235576

Frequently Asked Questions

What is the IUPAC name of 2-chloro-N-[(2,2-dimethyl-3H-1-benzofuran-5-yl)methyl]prop-2-en-1-amine?
The IUPAC name of 2-chloro-N-[(2,2-dimethyl-3H-1-benzofuran-5-yl)methyl]prop-2-en-1-amine (CID 115645149) is 2-chloro-N-[(2,2-dimethyl-3H-1-benzofuran-5-yl)methyl]prop-2-en-1-amine.
What is the SMILES notation for 2-chloro-N-[(2,2-dimethyl-3H-1-benzofuran-5-yl)methyl]prop-2-en-1-amine?
The canonical SMILES for 2-chloro-N-[(2,2-dimethyl-3H-1-benzofuran-5-yl)methyl]prop-2-en-1-amine is C=C(Cl)CNCc1ccc2c(c1)CC(C)(C)O2.
What is the InChIKey of 2-chloro-N-[(2,2-dimethyl-3H-1-benzofuran-5-yl)methyl]prop-2-en-1-amine?
The InChIKey is GFMZGKDGGVTSGZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18ClNO/c1-10(15)8-16-9-11-4-5-13-12(6-11)7-14(2,3)17-13/h4-6,16H,1,7-9H2,2-3H3.
What are the key properties of 2-chloro-N-[(2,2-dimethyl-3H-1-benzofuran-5-yl)methyl]prop-2-en-1-amine?
2-chloro-N-[(2,2-dimethyl-3H-1-benzofuran-5-yl)methyl]prop-2-en-1-amine has a molecular weight of 251.76 g/mol, XLogP of 3.24, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-N-[(2,2-dimethyl-3H-1-benzofuran-5-yl)methyl]prop-2-en-1-amine is sourced from PubChem (CID 115645149), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).