N-(1-benzofuran-7-ylmethyl)-N-methyl-3-phenylprop-2-yn-1-amine;hydrochloride

C19H18ClNO — CID 127050909

IUPACN-(1-benzofuran-7-ylmethyl)-N-methyl-3-phenylprop-2-yn-1-amine;hydrochloride
SMILESCN(CC#Cc1ccccc1)Cc1cccc2ccoc12.Cl
InChIInChI=1S/C19H17NO.ClH/c1-20(13-6-9-16-7-3-2-4-8-16)15-18-11-5-10-17-12-14-21-19(17)18;/h2-5,7-8,10-12,14H,13,15H2,1H3;1H
InChIKeyRGMKKCHSHRHSCP-UHFFFAOYSA-N
MW311.81 g/mol
LogP4.34
Rot. Bonds3

About N-(1-benzofuran-7-ylmethyl)-N-methyl-3-phenylprop-2-yn-1-amine;hydrochloride

N-(1-benzofuran-7-ylmethyl)-N-methyl-3-phenylprop-2-yn-1-amine;hydrochloride (PubChem CID 127050909) has the molecular formula C19H18ClNO and a molecular weight of 311.81 g/mol. Its IUPAC name is N-(1-benzofuran-7-ylmethyl)-N-methyl-3-phenylprop-2-yn-1-amine;hydrochloride.

Molecular Properties

Compound NameN-(1-benzofuran-7-ylmethyl)-N-methyl-3-phenylprop-2-yn-1-amine;hydrochloride
PubChem CID127050909
Molecular FormulaC19H18ClNO
Molecular Weight311.81 g/mol
Exact Mass311.11
IUPAC NameN-(1-benzofuran-7-ylmethyl)-N-methyl-3-phenylprop-2-yn-1-amine;hydrochloride
SMILESCN(CC#Cc1ccccc1)Cc1cccc2ccoc12.Cl
InChIInChI=1S/C19H17NO.ClH/c1-20(13-6-9-16-7-3-2-4-8-16)15-18-11-5-10-17-12-14-21-19(17)18;/h2-5,7-8,10-12,14H,13,15H2,1H3;1H
InChIKeyRGMKKCHSHRHSCP-UHFFFAOYSA-N
XLogP4.34
TPSA16.38 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.81
LogP ≤ 54.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

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CID 10109322
CID 10109322
CID 10133949
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CID 11232950
CID 11394346
CID 11394346
CID 68993987
CID 68993987
CID 10782455
CID 10782455
CID 127051177
CID 127051177
CID 137643139
CID 137643139
CID 9945319
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CID 16737504
CID 16737504

Frequently Asked Questions

What is the IUPAC name of N-(1-benzofuran-7-ylmethyl)-N-methyl-3-phenylprop-2-yn-1-amine;hydrochloride?
The IUPAC name of N-(1-benzofuran-7-ylmethyl)-N-methyl-3-phenylprop-2-yn-1-amine;hydrochloride (CID 127050909) is N-(1-benzofuran-7-ylmethyl)-N-methyl-3-phenylprop-2-yn-1-amine;hydrochloride.
What is the SMILES notation for N-(1-benzofuran-7-ylmethyl)-N-methyl-3-phenylprop-2-yn-1-amine;hydrochloride?
The canonical SMILES for N-(1-benzofuran-7-ylmethyl)-N-methyl-3-phenylprop-2-yn-1-amine;hydrochloride is CN(CC#Cc1ccccc1)Cc1cccc2ccoc12.Cl.
What is the InChIKey of N-(1-benzofuran-7-ylmethyl)-N-methyl-3-phenylprop-2-yn-1-amine;hydrochloride?
The InChIKey is RGMKKCHSHRHSCP-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H17NO.ClH/c1-20(13-6-9-16-7-3-2-4-8-16)15-18-11-5-10-17-12-14-21-19(17)18;/h2-5,7-8,10-12,14H,13,15H2,1H3;1H.
What are the key properties of N-(1-benzofuran-7-ylmethyl)-N-methyl-3-phenylprop-2-yn-1-amine;hydrochloride?
N-(1-benzofuran-7-ylmethyl)-N-methyl-3-phenylprop-2-yn-1-amine;hydrochloride has a molecular weight of 311.81 g/mol, XLogP of 4.34, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1-benzofuran-7-ylmethyl)-N-methyl-3-phenylprop-2-yn-1-amine;hydrochloride is sourced from PubChem (CID 127050909), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).