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

C16H21ClN2O2 — CID 119569557

IUPACN-[3-(aminomethyl)pentan-3-yl]-7-chloro-3-methyl-1-benzofuran-2-carboxamide
SMILESCCC(CC)(CN)NC(=O)c1oc2c(Cl)cccc2c1C
InChIInChI=1S/C16H21ClN2O2/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)
InChIKeyMHJZHLXMQJLCOQ-UHFFFAOYSA-N
MW308.81 g/mol
LogP3.64
Rot. Bonds5

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

N-[3-(aminomethyl)pentan-3-yl]-7-chloro-3-methyl-1-benzofuran-2-carboxamide (PubChem CID 119569557) has the molecular formula C16H21ClN2O2 and a molecular weight of 308.81 g/mol. Its IUPAC name is N-[3-(aminomethyl)pentan-3-yl]-7-chloro-3-methyl-1-benzofuran-2-carboxamide.

Molecular Properties

Compound NameN-[3-(aminomethyl)pentan-3-yl]-7-chloro-3-methyl-1-benzofuran-2-carboxamide
PubChem CID119569557
Molecular FormulaC16H21ClN2O2
Molecular Weight308.81 g/mol
Exact Mass308.13
IUPAC NameN-[3-(aminomethyl)pentan-3-yl]-7-chloro-3-methyl-1-benzofuran-2-carboxamide
SMILESCCC(CC)(CN)NC(=O)c1oc2c(Cl)cccc2c1C
InChIInChI=1S/C16H21ClN2O2/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)
InChIKeyMHJZHLXMQJLCOQ-UHFFFAOYSA-N
XLogP3.64
TPSA68.26 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.81
LogP ≤ 53.64
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

N-[3-(aminomethyl)pentan-3-yl]-7-chloro-3-methyl-1-benzofuran-2-carboxamide;hydrochloride
CID 119569556
7-chloro-N-ethyl-3-methyl-1-benzofuran-2-carboxamide
CID 47100020
N-(2-amino-2-methylpropyl)-7-chloro-3-methyl-1-benzofuran-2-carboxamide;hydrochloride
CID 119627028
N-(3-aminopropyl)-7-chloro-3-methyl-1-benzofuran-2-carboxamide;hydrochloride
CID 119405924
1-(7-chloro-3-methyl-1-benzofuran-2-yl)propan-1-one
CID 139929639
7-chloro-3-methyl-N-pentan-2-yl-1-benzofuran-2-carboxamide
CID 16546211
7-chloro-3-methyl-N-(4-methylphenyl)-1-benzofuran-2-carboxamide
CID 7899827
N-(4-acetylphenyl)-7-chloro-3-methyl-1-benzofuran-2-carboxamide
CID 7945365
7-chloro-3-methyl-N-[(6-methyl-2-pyridinyl)methyl]-1-benzofuran-2-carboxamide
CID 87041238
N-(1-amino-2,4-dimethylpentan-2-yl)-3,7-dimethyl-1-benzofuran-2-carboxamide
CID 119600294
azetidin-1-yl-(7-chloro-3-methyl-1-benzofuran-2-yl)methanone
CID 17439317
N-[3-(aminomethyl)pentan-3-yl]-2-(2-chlorophenyl)acetamide;hydrochloride
CID 119571282

Frequently Asked Questions

What is the IUPAC name of N-[3-(aminomethyl)pentan-3-yl]-7-chloro-3-methyl-1-benzofuran-2-carboxamide?
The IUPAC name of N-[3-(aminomethyl)pentan-3-yl]-7-chloro-3-methyl-1-benzofuran-2-carboxamide (CID 119569557) is N-[3-(aminomethyl)pentan-3-yl]-7-chloro-3-methyl-1-benzofuran-2-carboxamide.
What is the SMILES notation for N-[3-(aminomethyl)pentan-3-yl]-7-chloro-3-methyl-1-benzofuran-2-carboxamide?
The canonical SMILES for N-[3-(aminomethyl)pentan-3-yl]-7-chloro-3-methyl-1-benzofuran-2-carboxamide is CCC(CC)(CN)NC(=O)c1oc2c(Cl)cccc2c1C.
What is the InChIKey of N-[3-(aminomethyl)pentan-3-yl]-7-chloro-3-methyl-1-benzofuran-2-carboxamide?
The InChIKey is MHJZHLXMQJLCOQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21ClN2O2/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).
What are the key properties of N-[3-(aminomethyl)pentan-3-yl]-7-chloro-3-methyl-1-benzofuran-2-carboxamide?
N-[3-(aminomethyl)pentan-3-yl]-7-chloro-3-methyl-1-benzofuran-2-carboxamide has a molecular weight of 308.81 g/mol, XLogP of 3.64, 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 is sourced from PubChem (CID 119569557), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).