N-[(5-tert-butyl-7-methyl-1-benzofuran-2-yl)methyl]propan-1-amine

C17H25NO — CID 65440555

IUPACN-[(5-tert-butyl-7-methyl-1-benzofuran-2-yl)methyl]propan-1-amine
SMILESCCCNCc1cc2cc(C(C)(C)C)cc(C)c2o1
InChIInChI=1S/C17H25NO/c1-6-7-18-11-15-10-13-9-14(17(3,4)5)8-12(2)16(13)19-15/h8-10,18H,6-7,11H2,1-5H3
InChIKeyMRHSWVYCDBZXIF-UHFFFAOYSA-N
MW259.39 g/mol
LogP4.54
Rot. Bonds4

About N-[(5-tert-butyl-7-methyl-1-benzofuran-2-yl)methyl]propan-1-amine

N-[(5-tert-butyl-7-methyl-1-benzofuran-2-yl)methyl]propan-1-amine (PubChem CID 65440555) has the molecular formula C17H25NO and a molecular weight of 259.39 g/mol. Its IUPAC name is N-[(5-tert-butyl-7-methyl-1-benzofuran-2-yl)methyl]propan-1-amine.

Molecular Properties

Compound NameN-[(5-tert-butyl-7-methyl-1-benzofuran-2-yl)methyl]propan-1-amine
PubChem CID65440555
Molecular FormulaC17H25NO
Molecular Weight259.39 g/mol
Exact Mass259.19
IUPAC NameN-[(5-tert-butyl-7-methyl-1-benzofuran-2-yl)methyl]propan-1-amine
SMILESCCCNCc1cc2cc(C(C)(C)C)cc(C)c2o1
InChIInChI=1S/C17H25NO/c1-6-7-18-11-15-10-13-9-14(17(3,4)5)8-12(2)16(13)19-15/h8-10,18H,6-7,11H2,1-5H3
InChIKeyMRHSWVYCDBZXIF-UHFFFAOYSA-N
XLogP4.54
TPSA25.17 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500259.39
LogP ≤ 54.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

N-[(7-chloro-5-methyl-1-benzofuran-2-yl)methyl]propan-1-amine
CID 65440369
(5-tert-butyl-7-methyl-1-benzofuran-2-yl)methanamine
CID 62380139
N-[(5-bromo-7-propan-2-yl-1-benzofuran-2-yl)methyl]propan-1-amine
CID 113303050
N-[(7-methyl-4-propan-2-yl-1-benzofuran-2-yl)methyl]propan-1-amine
CID 65440938
1-(5-tert-butyl-7-methyl-1-benzofuran-2-yl)propan-1-ol
CID 65441075
N-[1-(5-tert-butyl-3,7-dimethyl-1-benzofuran-2-yl)ethyl]propan-1-amine
CID 63398943
N-[(5-bromo-6-fluoro-1-benzofuran-2-yl)methyl]propan-1-amine
CID 115410691
N-[(5-ethoxy-1-benzofuran-2-yl)methyl]propan-1-amine
CID 65440731
N,3,3-trimethyl-N-[[2-methyl-5-(propylaminomethyl)furan-3-yl]methyl]butan-2-amine
CID 62427206
1-(5-tert-butyl-7-methyl-1-benzofuran-2-yl)-2-methylpropan-1-one
CID 65427665
N-[[5-(2-chloro-4,5-dimethylphenyl)furan-2-yl]methyl]propan-1-amine
CID 106889016
N-[[5-[(4-tert-butyl-1,3-thiazol-2-yl)methyl]furan-2-yl]methyl]propan-1-amine
CID 106887624

Frequently Asked Questions

What is the IUPAC name of N-[(5-tert-butyl-7-methyl-1-benzofuran-2-yl)methyl]propan-1-amine?
The IUPAC name of N-[(5-tert-butyl-7-methyl-1-benzofuran-2-yl)methyl]propan-1-amine (CID 65440555) is N-[(5-tert-butyl-7-methyl-1-benzofuran-2-yl)methyl]propan-1-amine.
What is the SMILES notation for N-[(5-tert-butyl-7-methyl-1-benzofuran-2-yl)methyl]propan-1-amine?
The canonical SMILES for N-[(5-tert-butyl-7-methyl-1-benzofuran-2-yl)methyl]propan-1-amine is CCCNCc1cc2cc(C(C)(C)C)cc(C)c2o1.
What is the InChIKey of N-[(5-tert-butyl-7-methyl-1-benzofuran-2-yl)methyl]propan-1-amine?
The InChIKey is MRHSWVYCDBZXIF-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H25NO/c1-6-7-18-11-15-10-13-9-14(17(3,4)5)8-12(2)16(13)19-15/h8-10,18H,6-7,11H2,1-5H3.
What are the key properties of N-[(5-tert-butyl-7-methyl-1-benzofuran-2-yl)methyl]propan-1-amine?
N-[(5-tert-butyl-7-methyl-1-benzofuran-2-yl)methyl]propan-1-amine has a molecular weight of 259.39 g/mol, XLogP of 4.54, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(5-tert-butyl-7-methyl-1-benzofuran-2-yl)methyl]propan-1-amine is sourced from PubChem (CID 65440555), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).