N-[(3-tert-butyl-7-chloro-5-methyl-1-benzofuran-2-yl)methyl]ethanamine

C16H22ClNO — CID 114377235

IUPACN-[(3-tert-butyl-7-chloro-5-methyl-1-benzofuran-2-yl)methyl]ethanamine
SMILESCCNCc1oc2c(Cl)cc(C)cc2c1C(C)(C)C
InChIInChI=1S/C16H22ClNO/c1-6-18-9-13-14(16(3,4)5)11-7-10(2)8-12(17)15(11)19-13/h7-8,18H,6,9H2,1-5H3
InChIKeyLDWMNJVFZQTMSI-UHFFFAOYSA-N
MW279.81 g/mol
LogP4.80
Rot. Bonds3

About N-[(3-tert-butyl-7-chloro-5-methyl-1-benzofuran-2-yl)methyl]ethanamine

N-[(3-tert-butyl-7-chloro-5-methyl-1-benzofuran-2-yl)methyl]ethanamine (PubChem CID 114377235) has the molecular formula C16H22ClNO and a molecular weight of 279.81 g/mol. Its IUPAC name is N-[(3-tert-butyl-7-chloro-5-methyl-1-benzofuran-2-yl)methyl]ethanamine.

Molecular Properties

Compound NameN-[(3-tert-butyl-7-chloro-5-methyl-1-benzofuran-2-yl)methyl]ethanamine
PubChem CID114377235
Molecular FormulaC16H22ClNO
Molecular Weight279.81 g/mol
Exact Mass279.14
IUPAC NameN-[(3-tert-butyl-7-chloro-5-methyl-1-benzofuran-2-yl)methyl]ethanamine
SMILESCCNCc1oc2c(Cl)cc(C)cc2c1C(C)(C)C
InChIInChI=1S/C16H22ClNO/c1-6-18-9-13-14(16(3,4)5)11-7-10(2)8-12(17)15(11)19-13/h7-8,18H,6,9H2,1-5H3
InChIKeyLDWMNJVFZQTMSI-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

(3-tert-butyl-7-chloro-5-methyl-1-benzofuran-2-yl)methanamine
CID 114377217
N-[(3-tert-butyl-7-chloro-4-methyl-1-benzofuran-2-yl)methyl]ethanamine
CID 114376949
N-[(7-chloro-3,5-dimethyl-1-benzofuran-2-yl)methyl]-2-methylpropan-1-amine
CID 81047737
N-[(7-chloro-3,5-dimethyl-1-benzofuran-2-yl)methyl]propan-1-amine
CID 81047415
N-[(3-tert-butyl-5-ethyl-7-methoxy-1-benzofuran-2-yl)methyl]ethanamine
CID 107669960
N-[(7-chloro-3,5-dimethyl-1-benzofuran-2-yl)methyl]propan-2-amine
CID 81050139
N-[[7-tert-butyl-3-(methoxymethyl)-5-methyl-1-benzofuran-2-yl]methyl]ethanamine
CID 114375517
N-[(4,5,7-trichloro-1-benzofuran-2-yl)methyl]ethanamine
CID 65439392
N-[(3-tert-butyl-7-methyl-4-propan-2-yl-1-benzofuran-2-yl)methyl]ethanamine
CID 114377127
N-[(7-chloro-3-methyl-1-benzofuran-2-yl)methyl]ethanamine
CID 81047321
N-[[5-bromo-7-chloro-3-(methoxymethyl)-1-benzofuran-2-yl]methyl]ethanamine
CID 114376053
N-[(7-chloro-3-cyclopropyl-5-methyl-1-benzofuran-2-yl)methyl]propan-2-amine
CID 114377233

Frequently Asked Questions

What is the IUPAC name of N-[(3-tert-butyl-7-chloro-5-methyl-1-benzofuran-2-yl)methyl]ethanamine?
The IUPAC name of N-[(3-tert-butyl-7-chloro-5-methyl-1-benzofuran-2-yl)methyl]ethanamine (CID 114377235) is N-[(3-tert-butyl-7-chloro-5-methyl-1-benzofuran-2-yl)methyl]ethanamine.
What is the SMILES notation for N-[(3-tert-butyl-7-chloro-5-methyl-1-benzofuran-2-yl)methyl]ethanamine?
The canonical SMILES for N-[(3-tert-butyl-7-chloro-5-methyl-1-benzofuran-2-yl)methyl]ethanamine is CCNCc1oc2c(Cl)cc(C)cc2c1C(C)(C)C.
What is the InChIKey of N-[(3-tert-butyl-7-chloro-5-methyl-1-benzofuran-2-yl)methyl]ethanamine?
The InChIKey is LDWMNJVFZQTMSI-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22ClNO/c1-6-18-9-13-14(16(3,4)5)11-7-10(2)8-12(17)15(11)19-13/h7-8,18H,6,9H2,1-5H3.
What are the key properties of N-[(3-tert-butyl-7-chloro-5-methyl-1-benzofuran-2-yl)methyl]ethanamine?
N-[(3-tert-butyl-7-chloro-5-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-5-methyl-1-benzofuran-2-yl)methyl]ethanamine is sourced from PubChem (CID 114377235), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).