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

C14H18ClNO — CID 114377217

IUPAC(3-tert-butyl-7-chloro-5-methyl-1-benzofuran-2-yl)methanamine
SMILESCc1cc(Cl)c2oc(CN)c(C(C)(C)C)c2c1
InChIInChI=1S/C14H18ClNO/c1-8-5-9-12(14(2,3)4)11(7-16)17-13(9)10(15)6-8/h5-6H,7,16H2,1-4H3
InChIKeyZQBQFOOSCPZPJT-UHFFFAOYSA-N
MW251.76 g/mol
LogP4.15
Rot. Bonds1

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

(3-tert-butyl-7-chloro-5-methyl-1-benzofuran-2-yl)methanamine (PubChem CID 114377217) has the molecular formula C14H18ClNO and a molecular weight of 251.76 g/mol. Its IUPAC name is (3-tert-butyl-7-chloro-5-methyl-1-benzofuran-2-yl)methanamine.

Molecular Properties

Compound Name(3-tert-butyl-7-chloro-5-methyl-1-benzofuran-2-yl)methanamine
PubChem CID114377217
Molecular FormulaC14H18ClNO
Molecular Weight251.76 g/mol
Exact Mass251.11
IUPAC Name(3-tert-butyl-7-chloro-5-methyl-1-benzofuran-2-yl)methanamine
SMILESCc1cc(Cl)c2oc(CN)c(C(C)(C)C)c2c1
InChIInChI=1S/C14H18ClNO/c1-8-5-9-12(14(2,3)4)11(7-16)17-13(9)10(15)6-8/h5-6H,7,16H2,1-4H3
InChIKeyZQBQFOOSCPZPJT-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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Related Compounds

N-[(3-tert-butyl-7-chloro-5-methyl-1-benzofuran-2-yl)methyl]ethanamine
CID 114377235
(3-tert-butyl-5-chloro-7-methyl-1-benzofuran-2-yl)methanamine
CID 55068825
(7-bromo-3-tert-butyl-5-chloro-1-benzofuran-2-yl)methanamine
CID 55196950
(3-tert-butyl-6-chloro-7-fluoro-1-benzofuran-2-yl)methanamine
CID 114377719
(3-tert-butyl-5-ethyl-7-methoxy-1-benzofuran-2-yl)methanamine
CID 107669974
(5-bromo-3-tert-butyl-1-benzofuran-2-yl)methanamine
CID 62379957
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-2-amine
CID 81050139
N-[(7-chloro-3,5-dimethyl-1-benzofuran-2-yl)methyl]propan-1-amine
CID 81047415
(6,7-dichloro-3-methyl-1-benzofuran-2-yl)methanamine
CID 81049172
N-[(7-chloro-3-cyclopropyl-5-methyl-1-benzofuran-2-yl)methyl]propan-2-amine
CID 114377233
(3-tert-butyl-5-methoxy-1-benzofuran-2-yl)methanamine
CID 104708346

Frequently Asked Questions

What is the IUPAC name of (3-tert-butyl-7-chloro-5-methyl-1-benzofuran-2-yl)methanamine?
The IUPAC name of (3-tert-butyl-7-chloro-5-methyl-1-benzofuran-2-yl)methanamine (CID 114377217) is (3-tert-butyl-7-chloro-5-methyl-1-benzofuran-2-yl)methanamine.
What is the SMILES notation for (3-tert-butyl-7-chloro-5-methyl-1-benzofuran-2-yl)methanamine?
The canonical SMILES for (3-tert-butyl-7-chloro-5-methyl-1-benzofuran-2-yl)methanamine is Cc1cc(Cl)c2oc(CN)c(C(C)(C)C)c2c1.
What is the InChIKey of (3-tert-butyl-7-chloro-5-methyl-1-benzofuran-2-yl)methanamine?
The InChIKey is ZQBQFOOSCPZPJT-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18ClNO/c1-8-5-9-12(14(2,3)4)11(7-16)17-13(9)10(15)6-8/h5-6H,7,16H2,1-4H3.
What are the key properties of (3-tert-butyl-7-chloro-5-methyl-1-benzofuran-2-yl)methanamine?
(3-tert-butyl-7-chloro-5-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-7-chloro-5-methyl-1-benzofuran-2-yl)methanamine is sourced from PubChem (CID 114377217), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).