N-[3-(aminomethyl)pentan-3-yl]-7-chloro-3-methyl-1-benzofuran-2-carboxamide;hydrochloride

C16H22Cl2N2O2 — CID 119569556

IUPACN-[3-(aminomethyl)pentan-3-yl]-7-chloro-3-methyl-1-benzofuran-2-carboxamide;hydrochloride
SMILESCCC(CC)(CN)NC(=O)c1oc2c(Cl)cccc2c1C.Cl
InChIInChI=1S/C16H21ClN2O2.ClH/c1-4-16(5-2,9-18)19-15(20)13-10(3)11-7-6-8-12(17)14(11)21-13;/h6-8H,4-5,9,18H2,1-3H3,(H,19,20);1H
InChIKeyIHZJVZFYNCNWNT-UHFFFAOYSA-N
MW345.27 g/mol
LogP4.06
Rot. Bonds5

About N-[3-(aminomethyl)pentan-3-yl]-7-chloro-3-methyl-1-benzofuran-2-carboxamide;hydrochloride

N-[3-(aminomethyl)pentan-3-yl]-7-chloro-3-methyl-1-benzofuran-2-carboxamide;hydrochloride (PubChem CID 119569556) has the molecular formula C16H22Cl2N2O2 and a molecular weight of 345.27 g/mol. Its IUPAC name is N-[3-(aminomethyl)pentan-3-yl]-7-chloro-3-methyl-1-benzofuran-2-carboxamide;hydrochloride.

Molecular Properties

Compound NameN-[3-(aminomethyl)pentan-3-yl]-7-chloro-3-methyl-1-benzofuran-2-carboxamide;hydrochloride
PubChem CID119569556
Molecular FormulaC16H22Cl2N2O2
Molecular Weight345.27 g/mol
Exact Mass344.11
IUPAC NameN-[3-(aminomethyl)pentan-3-yl]-7-chloro-3-methyl-1-benzofuran-2-carboxamide;hydrochloride
SMILESCCC(CC)(CN)NC(=O)c1oc2c(Cl)cccc2c1C.Cl
InChIInChI=1S/C16H21ClN2O2.ClH/c1-4-16(5-2,9-18)19-15(20)13-10(3)11-7-6-8-12(17)14(11)21-13;/h6-8H,4-5,9,18H2,1-3H3,(H,19,20);1H
InChIKeyIHZJVZFYNCNWNT-UHFFFAOYSA-N
XLogP4.06
TPSA68.26 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.27
LogP ≤ 54.06
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of N-[3-(aminomethyl)pentan-3-yl]-7-chloro-3-methyl-1-benzofuran-2-carboxamide;hydrochloride?
The IUPAC name of N-[3-(aminomethyl)pentan-3-yl]-7-chloro-3-methyl-1-benzofuran-2-carboxamide;hydrochloride (CID 119569556) is N-[3-(aminomethyl)pentan-3-yl]-7-chloro-3-methyl-1-benzofuran-2-carboxamide;hydrochloride.
What is the SMILES notation for N-[3-(aminomethyl)pentan-3-yl]-7-chloro-3-methyl-1-benzofuran-2-carboxamide;hydrochloride?
The canonical SMILES for N-[3-(aminomethyl)pentan-3-yl]-7-chloro-3-methyl-1-benzofuran-2-carboxamide;hydrochloride is CCC(CC)(CN)NC(=O)c1oc2c(Cl)cccc2c1C.Cl.
What is the InChIKey of N-[3-(aminomethyl)pentan-3-yl]-7-chloro-3-methyl-1-benzofuran-2-carboxamide;hydrochloride?
The InChIKey is IHZJVZFYNCNWNT-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21ClN2O2.ClH/c1-4-16(5-2,9-18)19-15(20)13-10(3)11-7-6-8-12(17)14(11)21-13;/h6-8H,4-5,9,18H2,1-3H3,(H,19,20);1H.
What are the key properties of N-[3-(aminomethyl)pentan-3-yl]-7-chloro-3-methyl-1-benzofuran-2-carboxamide;hydrochloride?
N-[3-(aminomethyl)pentan-3-yl]-7-chloro-3-methyl-1-benzofuran-2-carboxamide;hydrochloride has a molecular weight of 345.27 g/mol, XLogP of 4.06, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-(aminomethyl)pentan-3-yl]-7-chloro-3-methyl-1-benzofuran-2-carboxamide;hydrochloride is sourced from PubChem (CID 119569556), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).