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

C19H29NO — CID 114377127

IUPACN-[(3-tert-butyl-7-methyl-4-propan-2-yl-1-benzofuran-2-yl)methyl]ethanamine
SMILESCCNCc1oc2c(C)ccc(C(C)C)c2c1C(C)(C)C
InChIInChI=1S/C19H29NO/c1-8-20-11-15-17(19(5,6)7)16-14(12(2)3)10-9-13(4)18(16)21-15/h9-10,12,20H,8,11H2,1-7H3
InChIKeyKVHMTQHXKMBQNI-UHFFFAOYSA-N
MW287.45 g/mol
LogP5.27
Rot. Bonds4

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

N-[(3-tert-butyl-7-methyl-4-propan-2-yl-1-benzofuran-2-yl)methyl]ethanamine (PubChem CID 114377127) has the molecular formula C19H29NO and a molecular weight of 287.45 g/mol. Its IUPAC name is N-[(3-tert-butyl-7-methyl-4-propan-2-yl-1-benzofuran-2-yl)methyl]ethanamine.

Molecular Properties

Compound NameN-[(3-tert-butyl-7-methyl-4-propan-2-yl-1-benzofuran-2-yl)methyl]ethanamine
PubChem CID114377127
Molecular FormulaC19H29NO
Molecular Weight287.45 g/mol
Exact Mass287.22
IUPAC NameN-[(3-tert-butyl-7-methyl-4-propan-2-yl-1-benzofuran-2-yl)methyl]ethanamine
SMILESCCNCc1oc2c(C)ccc(C(C)C)c2c1C(C)(C)C
InChIInChI=1S/C19H29NO/c1-8-20-11-15-17(19(5,6)7)16-14(12(2)3)10-9-13(4)18(16)21-15/h9-10,12,20H,8,11H2,1-7H3
InChIKeyKVHMTQHXKMBQNI-UHFFFAOYSA-N
XLogP5.27
TPSA25.17 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500287.45
LogP ≤ 55.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

N-[[7-methyl-3,4-di(propan-2-yl)-1-benzofuran-2-yl]methyl]ethanamine
CID 114377113
N-[(3-tert-butyl-7-chloro-4-methyl-1-benzofuran-2-yl)methyl]ethanamine
CID 114376949
N-[(4-methyl-7-propan-2-yl-3-propyl-1-benzofuran-2-yl)methyl]ethanamine
CID 114376870
N-[(3-ethyl-7-methyl-4-propan-2-yl-1-benzofuran-2-yl)methyl]-2-methylpropan-2-amine
CID 104843114
N-[[7-methyl-3,4-di(propan-2-yl)-1-benzofuran-2-yl]methyl]propan-2-amine
CID 114377137
N-[(7-chloro-4-methyl-3-propan-2-yl-1-benzofuran-2-yl)methyl]ethanamine
CID 114376933
N-[(3-tert-butyl-7-chloro-5-methyl-1-benzofuran-2-yl)methyl]ethanamine
CID 114377235
N-[(4-fluoro-7-methyl-3-propan-2-yl-1-benzofuran-2-yl)methyl]propan-1-amine
CID 102990738
N-[[3,7-di(propan-2-yl)-1-benzofuran-2-yl]methyl]ethanamine
CID 114376666
2-tert-butyl-3-methyl-6-propan-2-ylphenol
CID 23086797
N-[(3-tert-butyl-5-ethyl-7-methoxy-1-benzofuran-2-yl)methyl]ethanamine
CID 107669960
4,6-dimethyl-1-propan-2-yl-9-prop-1-en-2-yldibenzofuran
CID 100935379

Frequently Asked Questions

What is the IUPAC name of N-[(3-tert-butyl-7-methyl-4-propan-2-yl-1-benzofuran-2-yl)methyl]ethanamine?
The IUPAC name of N-[(3-tert-butyl-7-methyl-4-propan-2-yl-1-benzofuran-2-yl)methyl]ethanamine (CID 114377127) is N-[(3-tert-butyl-7-methyl-4-propan-2-yl-1-benzofuran-2-yl)methyl]ethanamine.
What is the SMILES notation for N-[(3-tert-butyl-7-methyl-4-propan-2-yl-1-benzofuran-2-yl)methyl]ethanamine?
The canonical SMILES for N-[(3-tert-butyl-7-methyl-4-propan-2-yl-1-benzofuran-2-yl)methyl]ethanamine is CCNCc1oc2c(C)ccc(C(C)C)c2c1C(C)(C)C.
What is the InChIKey of N-[(3-tert-butyl-7-methyl-4-propan-2-yl-1-benzofuran-2-yl)methyl]ethanamine?
The InChIKey is KVHMTQHXKMBQNI-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H29NO/c1-8-20-11-15-17(19(5,6)7)16-14(12(2)3)10-9-13(4)18(16)21-15/h9-10,12,20H,8,11H2,1-7H3.
What are the key properties of N-[(3-tert-butyl-7-methyl-4-propan-2-yl-1-benzofuran-2-yl)methyl]ethanamine?
N-[(3-tert-butyl-7-methyl-4-propan-2-yl-1-benzofuran-2-yl)methyl]ethanamine has a molecular weight of 287.45 g/mol, XLogP of 5.27, 4 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-methyl-4-propan-2-yl-1-benzofuran-2-yl)methyl]ethanamine is sourced from PubChem (CID 114377127), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).