(5-bromo-3,4-dimethoxy-2-propan-2-ylphenyl)methanamine

C12H18BrNO2 — CID 117465374

IUPAC(5-bromo-3,4-dimethoxy-2-propan-2-ylphenyl)methanamine
SMILESCOc1c(Br)cc(CN)c(C(C)C)c1OC
InChIInChI=1S/C12H18BrNO2/c1-7(2)10-8(6-14)5-9(13)11(15-3)12(10)16-4/h5,7H,6,14H2,1-4H3
InChIKeyPVHFGUVKCOSUHS-UHFFFAOYSA-N
MW288.19 g/mol
LogP3.05
Rot. Bonds4

About (5-bromo-3,4-dimethoxy-2-propan-2-ylphenyl)methanamine

(5-bromo-3,4-dimethoxy-2-propan-2-ylphenyl)methanamine (PubChem CID 117465374) has the molecular formula C12H18BrNO2 and a molecular weight of 288.19 g/mol. Its IUPAC name is (5-bromo-3,4-dimethoxy-2-propan-2-ylphenyl)methanamine.

Molecular Properties

Compound Name(5-bromo-3,4-dimethoxy-2-propan-2-ylphenyl)methanamine
PubChem CID117465374
Molecular FormulaC12H18BrNO2
Molecular Weight288.19 g/mol
Exact Mass287.05
IUPAC Name(5-bromo-3,4-dimethoxy-2-propan-2-ylphenyl)methanamine
SMILESCOc1c(Br)cc(CN)c(C(C)C)c1OC
InChIInChI=1S/C12H18BrNO2/c1-7(2)10-8(6-14)5-9(13)11(15-3)12(10)16-4/h5,7H,6,14H2,1-4H3
InChIKeyPVHFGUVKCOSUHS-UHFFFAOYSA-N
XLogP3.05
TPSA44.48 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.19
LogP ≤ 53.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (5-bromo-3,4-dimethoxy-2-propan-2-ylphenyl)methanamine?
The IUPAC name of (5-bromo-3,4-dimethoxy-2-propan-2-ylphenyl)methanamine (CID 117465374) is (5-bromo-3,4-dimethoxy-2-propan-2-ylphenyl)methanamine.
What is the SMILES notation for (5-bromo-3,4-dimethoxy-2-propan-2-ylphenyl)methanamine?
The canonical SMILES for (5-bromo-3,4-dimethoxy-2-propan-2-ylphenyl)methanamine is COc1c(Br)cc(CN)c(C(C)C)c1OC.
What is the InChIKey of (5-bromo-3,4-dimethoxy-2-propan-2-ylphenyl)methanamine?
The InChIKey is PVHFGUVKCOSUHS-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18BrNO2/c1-7(2)10-8(6-14)5-9(13)11(15-3)12(10)16-4/h5,7H,6,14H2,1-4H3.
What are the key properties of (5-bromo-3,4-dimethoxy-2-propan-2-ylphenyl)methanamine?
(5-bromo-3,4-dimethoxy-2-propan-2-ylphenyl)methanamine has a molecular weight of 288.19 g/mol, XLogP of 3.05, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (5-bromo-3,4-dimethoxy-2-propan-2-ylphenyl)methanamine is sourced from PubChem (CID 117465374), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).