N-[(3-tert-butyl-7-chloro-4-methyl-1-benzofuran-2-yl)methyl]ethanamine

C16H22ClNO — CID 114376949

IUPACN-[(3-tert-butyl-7-chloro-4-methyl-1-benzofuran-2-yl)methyl]ethanamine
SMILESCCNCc1oc2c(Cl)ccc(C)c2c1C(C)(C)C
InChIInChI=1S/C16H22ClNO/c1-6-18-9-12-14(16(3,4)5)13-10(2)7-8-11(17)15(13)19-12/h7-8,18H,6,9H2,1-5H3
InChIKeyFVSJXQYLYJJSAA-UHFFFAOYSA-N
MW279.81 g/mol
LogP4.80
Rot. Bonds3

About N-[(3-tert-butyl-7-chloro-4-methyl-1-benzofuran-2-yl)methyl]ethanamine

N-[(3-tert-butyl-7-chloro-4-methyl-1-benzofuran-2-yl)methyl]ethanamine (PubChem CID 114376949) has the molecular formula C16H22ClNO and a molecular weight of 279.81 g/mol. Its IUPAC name is N-[(3-tert-butyl-7-chloro-4-methyl-1-benzofuran-2-yl)methyl]ethanamine.

Molecular Properties

Compound NameN-[(3-tert-butyl-7-chloro-4-methyl-1-benzofuran-2-yl)methyl]ethanamine
PubChem CID114376949
Molecular FormulaC16H22ClNO
Molecular Weight279.81 g/mol
Exact Mass279.14
IUPAC NameN-[(3-tert-butyl-7-chloro-4-methyl-1-benzofuran-2-yl)methyl]ethanamine
SMILESCCNCc1oc2c(Cl)ccc(C)c2c1C(C)(C)C
InChIInChI=1S/C16H22ClNO/c1-6-18-9-12-14(16(3,4)5)13-10(2)7-8-11(17)15(13)19-12/h7-8,18H,6,9H2,1-5H3
InChIKeyFVSJXQYLYJJSAA-UHFFFAOYSA-N
XLogP4.80
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 ≤ 54.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

N-[(7-chloro-4-methyl-3-propan-2-yl-1-benzofuran-2-yl)methyl]ethanamine
CID 114376933
N-[(3-tert-butyl-7-methyl-4-propan-2-yl-1-benzofuran-2-yl)methyl]ethanamine
CID 114377127
N-[(3-tert-butyl-7-chloro-5-methyl-1-benzofuran-2-yl)methyl]ethanamine
CID 114377235
N-[(4-bromo-7-chloro-3-ethyl-1-benzofuran-2-yl)methyl]ethanamine
CID 113459863
1-(7-chloro-3-ethyl-4-methyl-1-benzofuran-2-yl)-N-methylmethanamine
CID 104843076
N-[(7-chloro-3-methyl-1-benzofuran-2-yl)methyl]ethanamine
CID 81047321
2-(7-chloro-4-methyl-1-benzofuran-3-yl)-N-ethylethanamine
CID 81048073
N-[(4-chloro-3-ethyl-7-methyl-1-benzofuran-2-yl)methyl]-2-methylpropan-2-amine
CID 104843191
N-[(4-methyl-7-propan-2-yl-3-propyl-1-benzofuran-2-yl)methyl]ethanamine
CID 114376870
2,7-dichloro-4-methyl-1-benzofuran-3-carbaldehyde
CID 96601537
N-[(4,7-dichloro-3-ethyl-1-benzofuran-2-yl)methyl]-2-methylpropan-1-amine
CID 104842966
N-[[7-methyl-3,4-di(propan-2-yl)-1-benzofuran-2-yl]methyl]ethanamine
CID 114377113

Frequently Asked Questions

What is the IUPAC name of N-[(3-tert-butyl-7-chloro-4-methyl-1-benzofuran-2-yl)methyl]ethanamine?
The IUPAC name of N-[(3-tert-butyl-7-chloro-4-methyl-1-benzofuran-2-yl)methyl]ethanamine (CID 114376949) is N-[(3-tert-butyl-7-chloro-4-methyl-1-benzofuran-2-yl)methyl]ethanamine.
What is the SMILES notation for N-[(3-tert-butyl-7-chloro-4-methyl-1-benzofuran-2-yl)methyl]ethanamine?
The canonical SMILES for N-[(3-tert-butyl-7-chloro-4-methyl-1-benzofuran-2-yl)methyl]ethanamine is CCNCc1oc2c(Cl)ccc(C)c2c1C(C)(C)C.
What is the InChIKey of N-[(3-tert-butyl-7-chloro-4-methyl-1-benzofuran-2-yl)methyl]ethanamine?
The InChIKey is FVSJXQYLYJJSAA-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22ClNO/c1-6-18-9-12-14(16(3,4)5)13-10(2)7-8-11(17)15(13)19-12/h7-8,18H,6,9H2,1-5H3.
What are the key properties of N-[(3-tert-butyl-7-chloro-4-methyl-1-benzofuran-2-yl)methyl]ethanamine?
N-[(3-tert-butyl-7-chloro-4-methyl-1-benzofuran-2-yl)methyl]ethanamine has a molecular weight of 279.81 g/mol, XLogP of 4.80, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3-tert-butyl-7-chloro-4-methyl-1-benzofuran-2-yl)methyl]ethanamine is sourced from PubChem (CID 114376949), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).