(E)-N-(1-benzofuran-7-ylmethyl)-N-methylbut-2-en-1-amine;hydrochloride

C14H18ClNO — CID 127050911

IUPAC(E)-N-(1-benzofuran-7-ylmethyl)-N-methylbut-2-en-1-amine;hydrochloride
SMILESC/C=C/CN(C)Cc1cccc2ccoc12.Cl
InChIInChI=1S/C14H17NO.ClH/c1-3-4-9-15(2)11-13-7-5-6-12-8-10-16-14(12)13;/h3-8,10H,9,11H2,1-2H3;1H/b4-3+;
InChIKeyLTFVUCTYXHNNIP-BJILWQEISA-N
MW251.76 g/mol
LogP3.86
Rot. Bonds4

About (E)-N-(1-benzofuran-7-ylmethyl)-N-methylbut-2-en-1-amine;hydrochloride

(E)-N-(1-benzofuran-7-ylmethyl)-N-methylbut-2-en-1-amine;hydrochloride (PubChem CID 127050911) has the molecular formula C14H18ClNO and a molecular weight of 251.76 g/mol. Its IUPAC name is (E)-N-(1-benzofuran-7-ylmethyl)-N-methylbut-2-en-1-amine;hydrochloride.

Molecular Properties

Compound Name(E)-N-(1-benzofuran-7-ylmethyl)-N-methylbut-2-en-1-amine;hydrochloride
PubChem CID127050911
Molecular FormulaC14H18ClNO
Molecular Weight251.76 g/mol
Exact Mass251.11
IUPAC Name(E)-N-(1-benzofuran-7-ylmethyl)-N-methylbut-2-en-1-amine;hydrochloride
SMILESC/C=C/CN(C)Cc1cccc2ccoc12.Cl
InChIInChI=1S/C14H17NO.ClH/c1-3-4-9-15(2)11-13-7-5-6-12-8-10-16-14(12)13;/h3-8,10H,9,11H2,1-2H3;1H/b4-3+;
InChIKeyLTFVUCTYXHNNIP-BJILWQEISA-N
XLogP3.86
TPSA16.38 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.76
LogP ≤ 53.86
H-Bond Donors ≤ 50
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 (E)-N-(1-benzofuran-7-ylmethyl)-N-methylbut-2-en-1-amine;hydrochloride?
The IUPAC name of (E)-N-(1-benzofuran-7-ylmethyl)-N-methylbut-2-en-1-amine;hydrochloride (CID 127050911) is (E)-N-(1-benzofuran-7-ylmethyl)-N-methylbut-2-en-1-amine;hydrochloride.
What is the SMILES notation for (E)-N-(1-benzofuran-7-ylmethyl)-N-methylbut-2-en-1-amine;hydrochloride?
The canonical SMILES for (E)-N-(1-benzofuran-7-ylmethyl)-N-methylbut-2-en-1-amine;hydrochloride is C/C=C/CN(C)Cc1cccc2ccoc12.Cl.
What is the InChIKey of (E)-N-(1-benzofuran-7-ylmethyl)-N-methylbut-2-en-1-amine;hydrochloride?
The InChIKey is LTFVUCTYXHNNIP-BJILWQEISA-N. The full InChI is InChI=1S/C14H17NO.ClH/c1-3-4-9-15(2)11-13-7-5-6-12-8-10-16-14(12)13;/h3-8,10H,9,11H2,1-2H3;1H/b4-3+;.
What are the key properties of (E)-N-(1-benzofuran-7-ylmethyl)-N-methylbut-2-en-1-amine;hydrochloride?
(E)-N-(1-benzofuran-7-ylmethyl)-N-methylbut-2-en-1-amine;hydrochloride has a molecular weight of 251.76 g/mol, XLogP of 3.86, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-N-(1-benzofuran-7-ylmethyl)-N-methylbut-2-en-1-amine;hydrochloride is sourced from PubChem (CID 127050911), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).