(2-bromo-4-chlorophenyl)-(2,5-dimethylfuran-3-yl)methanamine

C13H13BrClNO — CID 107987487

IUPAC(2-bromo-4-chlorophenyl)-(2,5-dimethylfuran-3-yl)methanamine
SMILESCc1cc(C(N)c2ccc(Cl)cc2Br)c(C)o1
InChIInChI=1S/C13H13BrClNO/c1-7-5-11(8(2)17-7)13(16)10-4-3-9(15)6-12(10)14/h3-6,13H,16H2,1-2H3
InChIKeyJIIVAYSKARMQAI-UHFFFAOYSA-N
MW314.61 g/mol
LogP4.36
Rot. Bonds2

About (2-bromo-4-chlorophenyl)-(2,5-dimethylfuran-3-yl)methanamine

(2-bromo-4-chlorophenyl)-(2,5-dimethylfuran-3-yl)methanamine (PubChem CID 107987487) has the molecular formula C13H13BrClNO and a molecular weight of 314.61 g/mol. Its IUPAC name is (2-bromo-4-chlorophenyl)-(2,5-dimethylfuran-3-yl)methanamine.

Molecular Properties

Compound Name(2-bromo-4-chlorophenyl)-(2,5-dimethylfuran-3-yl)methanamine
PubChem CID107987487
Molecular FormulaC13H13BrClNO
Molecular Weight314.61 g/mol
Exact Mass312.99
IUPAC Name(2-bromo-4-chlorophenyl)-(2,5-dimethylfuran-3-yl)methanamine
SMILESCc1cc(C(N)c2ccc(Cl)cc2Br)c(C)o1
InChIInChI=1S/C13H13BrClNO/c1-7-5-11(8(2)17-7)13(16)10-4-3-9(15)6-12(10)14/h3-6,13H,16H2,1-2H3
InChIKeyJIIVAYSKARMQAI-UHFFFAOYSA-N
XLogP4.36
TPSA39.16 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.61
LogP ≤ 54.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

(2-bromo-4-chlorophenyl)-(5-methylfuran-2-yl)methanamine
CID 107987483
(3-bromo-5-chlorophenyl)-(2,5-dimethylfuran-3-yl)methanamine
CID 107950523
(5-chloro-3-methyl-1-benzofuran-2-yl)-(2,5-dimethylfuran-3-yl)methanamine
CID 62073231
(2-bromo-4-chlorophenyl)-(4-chlorophenyl)methanamine
CID 114024420
(3-bromo-4-methylphenyl)-(2,5-dimethylfuran-3-yl)methanamine
CID 81472595
(2,5-dimethylfuran-3-yl)-[2,4-di(propan-2-yl)phenyl]methanamine
CID 43464318
(2-bromo-4-chlorophenyl)-(4-methoxy-2,5-dimethylphenyl)methanamine
CID 107995034
(2-bromo-4-chlorophenyl)-(3-bromofuran-2-yl)methanamine
CID 107993309
(2,4-dichlorophenyl)-(2,5-dimethylfuran-3-yl)methanol
CID 61270452
(2-bromo-4-methoxyphenyl)-(4-chloro-2-fluorophenyl)methanamine
CID 60786954
(5-bromo-1-benzofuran-2-yl)-(2,5-dimethylfuran-3-yl)methanamine
CID 43149570
(3-bromo-5-methylthiophen-2-yl)-(2,5-dimethylfuran-3-yl)methanamine
CID 65279118

Frequently Asked Questions

What is the IUPAC name of (2-bromo-4-chlorophenyl)-(2,5-dimethylfuran-3-yl)methanamine?
The IUPAC name of (2-bromo-4-chlorophenyl)-(2,5-dimethylfuran-3-yl)methanamine (CID 107987487) is (2-bromo-4-chlorophenyl)-(2,5-dimethylfuran-3-yl)methanamine.
What is the SMILES notation for (2-bromo-4-chlorophenyl)-(2,5-dimethylfuran-3-yl)methanamine?
The canonical SMILES for (2-bromo-4-chlorophenyl)-(2,5-dimethylfuran-3-yl)methanamine is Cc1cc(C(N)c2ccc(Cl)cc2Br)c(C)o1.
What is the InChIKey of (2-bromo-4-chlorophenyl)-(2,5-dimethylfuran-3-yl)methanamine?
The InChIKey is JIIVAYSKARMQAI-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13BrClNO/c1-7-5-11(8(2)17-7)13(16)10-4-3-9(15)6-12(10)14/h3-6,13H,16H2,1-2H3.
What are the key properties of (2-bromo-4-chlorophenyl)-(2,5-dimethylfuran-3-yl)methanamine?
(2-bromo-4-chlorophenyl)-(2,5-dimethylfuran-3-yl)methanamine has a molecular weight of 314.61 g/mol, XLogP of 4.36, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2-bromo-4-chlorophenyl)-(2,5-dimethylfuran-3-yl)methanamine is sourced from PubChem (CID 107987487), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).