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

C15H21NO — CID 113254593

IUPACN-[(2,2-dimethyl-3H-1-benzofuran-5-yl)methyl]but-3-en-2-amine
SMILESC=CC(C)NCc1ccc2c(c1)CC(C)(C)O2
InChIInChI=1S/C15H21NO/c1-5-11(2)16-10-12-6-7-14-13(8-12)9-15(3,4)17-14/h5-8,11,16H,1,9-10H2,2-4H3
InChIKeyDIDVHJYXTGDDRT-UHFFFAOYSA-N
MW231.34 g/mol
LogP3.06
Rot. Bonds4

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

N-[(2,2-dimethyl-3H-1-benzofuran-5-yl)methyl]but-3-en-2-amine (PubChem CID 113254593) has the molecular formula C15H21NO and a molecular weight of 231.34 g/mol. Its IUPAC name is N-[(2,2-dimethyl-3H-1-benzofuran-5-yl)methyl]but-3-en-2-amine.

Molecular Properties

Compound NameN-[(2,2-dimethyl-3H-1-benzofuran-5-yl)methyl]but-3-en-2-amine
PubChem CID113254593
Molecular FormulaC15H21NO
Molecular Weight231.34 g/mol
Exact Mass231.16
IUPAC NameN-[(2,2-dimethyl-3H-1-benzofuran-5-yl)methyl]but-3-en-2-amine
SMILESC=CC(C)NCc1ccc2c(c1)CC(C)(C)O2
InChIInChI=1S/C15H21NO/c1-5-11(2)16-10-12-6-7-14-13(8-12)9-15(3,4)17-14/h5-8,11,16H,1,9-10H2,2-4H3
InChIKeyDIDVHJYXTGDDRT-UHFFFAOYSA-N
XLogP3.06
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500231.34
LogP ≤ 53.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[(2,2-dimethyl-3H-1-benzofuran-5-yl)methyl]but-3-en-2-amine?
The IUPAC name of N-[(2,2-dimethyl-3H-1-benzofuran-5-yl)methyl]but-3-en-2-amine (CID 113254593) is N-[(2,2-dimethyl-3H-1-benzofuran-5-yl)methyl]but-3-en-2-amine.
What is the SMILES notation for N-[(2,2-dimethyl-3H-1-benzofuran-5-yl)methyl]but-3-en-2-amine?
The canonical SMILES for N-[(2,2-dimethyl-3H-1-benzofuran-5-yl)methyl]but-3-en-2-amine is C=CC(C)NCc1ccc2c(c1)CC(C)(C)O2.
What is the InChIKey of N-[(2,2-dimethyl-3H-1-benzofuran-5-yl)methyl]but-3-en-2-amine?
The InChIKey is DIDVHJYXTGDDRT-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21NO/c1-5-11(2)16-10-12-6-7-14-13(8-12)9-15(3,4)17-14/h5-8,11,16H,1,9-10H2,2-4H3.
What are the key properties of N-[(2,2-dimethyl-3H-1-benzofuran-5-yl)methyl]but-3-en-2-amine?
N-[(2,2-dimethyl-3H-1-benzofuran-5-yl)methyl]but-3-en-2-amine has a molecular weight of 231.34 g/mol, XLogP of 3.06, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2,2-dimethyl-3H-1-benzofuran-5-yl)methyl]but-3-en-2-amine is sourced from PubChem (CID 113254593), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).