N-(1-benzofuran-2-ylmethyl)butan-1-amine;hydrochloride

C13H18ClNO — CID 16682061

IUPACN-(1-benzofuran-2-ylmethyl)butan-1-amine;hydrochloride
SMILESCCCCNCc1cc2ccccc2o1.Cl
InChIInChI=1S/C13H17NO.ClH/c1-2-3-8-14-10-12-9-11-6-4-5-7-13(11)15-12;/h4-7,9,14H,2-3,8,10H2,1H3;1H
InChIKeyBVLWSTUMKJTPFZ-UHFFFAOYSA-N
MW239.75 g/mol
LogP3.74
Rot. Bonds5

About N-(1-benzofuran-2-ylmethyl)butan-1-amine;hydrochloride

N-(1-benzofuran-2-ylmethyl)butan-1-amine;hydrochloride (PubChem CID 16682061) has the molecular formula C13H18ClNO and a molecular weight of 239.75 g/mol. Its IUPAC name is N-(1-benzofuran-2-ylmethyl)butan-1-amine;hydrochloride.

Molecular Properties

Compound NameN-(1-benzofuran-2-ylmethyl)butan-1-amine;hydrochloride
PubChem CID16682061
Molecular FormulaC13H18ClNO
Molecular Weight239.75 g/mol
Exact Mass239.11
IUPAC NameN-(1-benzofuran-2-ylmethyl)butan-1-amine;hydrochloride
SMILESCCCCNCc1cc2ccccc2o1.Cl
InChIInChI=1S/C13H17NO.ClH/c1-2-3-8-14-10-12-9-11-6-4-5-7-13(11)15-12;/h4-7,9,14H,2-3,8,10H2,1H3;1H
InChIKeyBVLWSTUMKJTPFZ-UHFFFAOYSA-N
XLogP3.74
TPSA25.17 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500239.75
LogP ≤ 53.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-(1-benzofuran-2-ylmethyl)butan-1-amine;hydrochloride?
The IUPAC name of N-(1-benzofuran-2-ylmethyl)butan-1-amine;hydrochloride (CID 16682061) is N-(1-benzofuran-2-ylmethyl)butan-1-amine;hydrochloride.
What is the SMILES notation for N-(1-benzofuran-2-ylmethyl)butan-1-amine;hydrochloride?
The canonical SMILES for N-(1-benzofuran-2-ylmethyl)butan-1-amine;hydrochloride is CCCCNCc1cc2ccccc2o1.Cl.
What is the InChIKey of N-(1-benzofuran-2-ylmethyl)butan-1-amine;hydrochloride?
The InChIKey is BVLWSTUMKJTPFZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17NO.ClH/c1-2-3-8-14-10-12-9-11-6-4-5-7-13(11)15-12;/h4-7,9,14H,2-3,8,10H2,1H3;1H.
What are the key properties of N-(1-benzofuran-2-ylmethyl)butan-1-amine;hydrochloride?
N-(1-benzofuran-2-ylmethyl)butan-1-amine;hydrochloride has a molecular weight of 239.75 g/mol, XLogP of 3.74, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1-benzofuran-2-ylmethyl)butan-1-amine;hydrochloride is sourced from PubChem (CID 16682061), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).