N-[(4-chloro-3-ethyl-7-methyl-1-benzofuran-2-yl)methyl]-2-methylpropan-2-amine

C16H22ClNO — CID 104843191

IUPACN-[(4-chloro-3-ethyl-7-methyl-1-benzofuran-2-yl)methyl]-2-methylpropan-2-amine
SMILESCCc1c(CNC(C)(C)C)oc2c(C)ccc(Cl)c12
InChIInChI=1S/C16H22ClNO/c1-6-11-13(9-18-16(3,4)5)19-15-10(2)7-8-12(17)14(11)15/h7-8,18H,6,9H2,1-5H3
InChIKeyGCAXLGYNCCIUDJ-UHFFFAOYSA-N
MW279.81 g/mol
LogP4.85
Rot. Bonds3

About N-[(4-chloro-3-ethyl-7-methyl-1-benzofuran-2-yl)methyl]-2-methylpropan-2-amine

N-[(4-chloro-3-ethyl-7-methyl-1-benzofuran-2-yl)methyl]-2-methylpropan-2-amine (PubChem CID 104843191) has the molecular formula C16H22ClNO and a molecular weight of 279.81 g/mol. Its IUPAC name is N-[(4-chloro-3-ethyl-7-methyl-1-benzofuran-2-yl)methyl]-2-methylpropan-2-amine.

Molecular Properties

Compound NameN-[(4-chloro-3-ethyl-7-methyl-1-benzofuran-2-yl)methyl]-2-methylpropan-2-amine
PubChem CID104843191
Molecular FormulaC16H22ClNO
Molecular Weight279.81 g/mol
Exact Mass279.14
IUPAC NameN-[(4-chloro-3-ethyl-7-methyl-1-benzofuran-2-yl)methyl]-2-methylpropan-2-amine
SMILESCCc1c(CNC(C)(C)C)oc2c(C)ccc(Cl)c12
InChIInChI=1S/C16H22ClNO/c1-6-11-13(9-18-16(3,4)5)19-15-10(2)7-8-12(17)14(11)15/h7-8,18H,6,9H2,1-5H3
InChIKeyGCAXLGYNCCIUDJ-UHFFFAOYSA-N
XLogP4.85
TPSA25.17 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.81
LogP ≤ 54.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

[5-(2,5-Dichlorophenyl)furan-2-yl]methyl-ethylazanium
CID 7425155
[5-(2,5-Dichlorophenyl)furan-2-yl]methyl-propan-2-ylazanium
CID 41494863
N-[[5-(3-chloro-4-fluorophenyl)-1-benzofuran-2-yl]methyl]-N',N'-dimethylpropane-1,3-diamine
CID 137661201
Benzofuran-2-ylmethyl-butyl-amine
CID 16682061
{[5-(4-Chlorophenyl)furan-2-yl]methyl}(methyl)amine hydrochloride
CID 16247268
Tert-butyl-[[5-(2-chlorophenyl)furan-2-yl]methyl]azanium
CID 8068013
N-((4-(4-chlorophenyl)-5-(2,4-dichlorophenyl)-3-methylfuran-2-yl)methyl)cyclopentanamine
CID 45272733
N-[[5-(4-chlorophenyl)furan-2-yl]methyl]-N',N'-diethylethane-1,2-diamine;hydrochloride
CID 6603200
N-[[5-(2-chlorophenyl)furan-2-yl]methyl]-1-piperidin-4-ylmethanamine
CID 17196001
Benzofuran, 5-chloro-2-(diethylaminomethyl)-3-phenyl-
CID 54588
N-[[5-(2,4-dichlorophenyl)furan-2-yl]methyl]-N',N'-dimethylpropane-1,3-diamine
CID 4725311
N-{[5-(4-chlorophenyl)furan-2-yl]methyl}ethanamine
CID 4723607

Frequently Asked Questions

What is the IUPAC name of N-[(4-chloro-3-ethyl-7-methyl-1-benzofuran-2-yl)methyl]-2-methylpropan-2-amine?
The IUPAC name of N-[(4-chloro-3-ethyl-7-methyl-1-benzofuran-2-yl)methyl]-2-methylpropan-2-amine (CID 104843191) is N-[(4-chloro-3-ethyl-7-methyl-1-benzofuran-2-yl)methyl]-2-methylpropan-2-amine.
What is the SMILES notation for N-[(4-chloro-3-ethyl-7-methyl-1-benzofuran-2-yl)methyl]-2-methylpropan-2-amine?
The canonical SMILES for N-[(4-chloro-3-ethyl-7-methyl-1-benzofuran-2-yl)methyl]-2-methylpropan-2-amine is CCc1c(CNC(C)(C)C)oc2c(C)ccc(Cl)c12.
What is the InChIKey of N-[(4-chloro-3-ethyl-7-methyl-1-benzofuran-2-yl)methyl]-2-methylpropan-2-amine?
The InChIKey is GCAXLGYNCCIUDJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22ClNO/c1-6-11-13(9-18-16(3,4)5)19-15-10(2)7-8-12(17)14(11)15/h7-8,18H,6,9H2,1-5H3.
What are the key properties of N-[(4-chloro-3-ethyl-7-methyl-1-benzofuran-2-yl)methyl]-2-methylpropan-2-amine?
N-[(4-chloro-3-ethyl-7-methyl-1-benzofuran-2-yl)methyl]-2-methylpropan-2-amine has a molecular weight of 279.81 g/mol, XLogP of 4.85, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4-chloro-3-ethyl-7-methyl-1-benzofuran-2-yl)methyl]-2-methylpropan-2-amine is sourced from PubChem (CID 104843191), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).