(3-tert-butyl-5-chloro-7-methyl-1-benzofuran-2-yl)methanamine

C14H18ClNO — CID 55068825

IUPAC(3-tert-butyl-5-chloro-7-methyl-1-benzofuran-2-yl)methanamine
SMILESCc1cc(Cl)cc2c(C(C)(C)C)c(CN)oc12
InChIInChI=1S/C14H18ClNO/c1-8-5-9(15)6-10-12(14(2,3)4)11(7-16)17-13(8)10/h5-6H,7,16H2,1-4H3
InChIKeyNYTWOPRFQCWZPA-UHFFFAOYSA-N
MW251.76 g/mol
LogP4.15
Rot. Bonds1

About (3-tert-butyl-5-chloro-7-methyl-1-benzofuran-2-yl)methanamine

(3-tert-butyl-5-chloro-7-methyl-1-benzofuran-2-yl)methanamine (PubChem CID 55068825) has the molecular formula C14H18ClNO and a molecular weight of 251.76 g/mol. Its IUPAC name is (3-tert-butyl-5-chloro-7-methyl-1-benzofuran-2-yl)methanamine.

Molecular Properties

Compound Name(3-tert-butyl-5-chloro-7-methyl-1-benzofuran-2-yl)methanamine
PubChem CID55068825
Molecular FormulaC14H18ClNO
Molecular Weight251.76 g/mol
Exact Mass251.11
IUPAC Name(3-tert-butyl-5-chloro-7-methyl-1-benzofuran-2-yl)methanamine
SMILESCc1cc(Cl)cc2c(C(C)(C)C)c(CN)oc12
InChIInChI=1S/C14H18ClNO/c1-8-5-9(15)6-10-12(14(2,3)4)11(7-16)17-13(8)10/h5-6H,7,16H2,1-4H3
InChIKeyNYTWOPRFQCWZPA-UHFFFAOYSA-N
XLogP4.15
TPSA39.16 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.76
LogP ≤ 54.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of (3-tert-butyl-5-chloro-7-methyl-1-benzofuran-2-yl)methanamine?
The IUPAC name of (3-tert-butyl-5-chloro-7-methyl-1-benzofuran-2-yl)methanamine (CID 55068825) is (3-tert-butyl-5-chloro-7-methyl-1-benzofuran-2-yl)methanamine.
What is the SMILES notation for (3-tert-butyl-5-chloro-7-methyl-1-benzofuran-2-yl)methanamine?
The canonical SMILES for (3-tert-butyl-5-chloro-7-methyl-1-benzofuran-2-yl)methanamine is Cc1cc(Cl)cc2c(C(C)(C)C)c(CN)oc12.
What is the InChIKey of (3-tert-butyl-5-chloro-7-methyl-1-benzofuran-2-yl)methanamine?
The InChIKey is NYTWOPRFQCWZPA-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18ClNO/c1-8-5-9(15)6-10-12(14(2,3)4)11(7-16)17-13(8)10/h5-6H,7,16H2,1-4H3.
What are the key properties of (3-tert-butyl-5-chloro-7-methyl-1-benzofuran-2-yl)methanamine?
(3-tert-butyl-5-chloro-7-methyl-1-benzofuran-2-yl)methanamine has a molecular weight of 251.76 g/mol, XLogP of 4.15, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3-tert-butyl-5-chloro-7-methyl-1-benzofuran-2-yl)methanamine is sourced from PubChem (CID 55068825), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).