(3-bromo-2-chlorophenyl)-(3,4-dihydro-2H-pyran-5-yl)methanamine

C12H13BrClNO — CID 105033054

IUPAC(3-bromo-2-chlorophenyl)-(3,4-dihydro-2H-pyran-5-yl)methanamine
SMILESNC(C1=COCCC1)c1cccc(Br)c1Cl
InChIInChI=1S/C12H13BrClNO/c13-10-5-1-4-9(11(10)14)12(15)8-3-2-6-16-7-8/h1,4-5,7,12H,2-3,6,15H2
InChIKeyJFQMCGKJSFFOEX-UHFFFAOYSA-N
MW302.60 g/mol
LogP3.80
Rot. Bonds2

About (3-bromo-2-chlorophenyl)-(3,4-dihydro-2H-pyran-5-yl)methanamine

(3-bromo-2-chlorophenyl)-(3,4-dihydro-2H-pyran-5-yl)methanamine (PubChem CID 105033054) has the molecular formula C12H13BrClNO and a molecular weight of 302.60 g/mol. Its IUPAC name is (3-bromo-2-chlorophenyl)-(3,4-dihydro-2H-pyran-5-yl)methanamine.

Molecular Properties

Compound Name(3-bromo-2-chlorophenyl)-(3,4-dihydro-2H-pyran-5-yl)methanamine
PubChem CID105033054
Molecular FormulaC12H13BrClNO
Molecular Weight302.60 g/mol
Exact Mass300.99
IUPAC Name(3-bromo-2-chlorophenyl)-(3,4-dihydro-2H-pyran-5-yl)methanamine
SMILESNC(C1=COCCC1)c1cccc(Br)c1Cl
InChIInChI=1S/C12H13BrClNO/c13-10-5-1-4-9(11(10)14)12(15)8-3-2-6-16-7-8/h1,4-5,7,12H,2-3,6,15H2
InChIKeyJFQMCGKJSFFOEX-UHFFFAOYSA-N
XLogP3.80
TPSA35.25 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.60
LogP ≤ 53.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

(2,3-dichlorophenyl)-(3,4-dihydro-2H-pyran-5-yl)methanamine
CID 105033531
(3-bromo-2-methylphenyl)-(3,4-dihydro-2H-pyran-5-yl)methanamine
CID 105033406
(3-chloro-2-methylphenyl)-(3,4-dihydro-2H-pyran-5-yl)methanamine
CID 107103040
(2,4-dibromophenyl)-(3,4-dihydro-2H-pyran-5-yl)methanamine
CID 107946680
(5-bromo-2-fluorophenyl)-(3,4-dihydro-2H-pyran-5-yl)methanamine
CID 114894573
[(2-chlorophenyl)-(3,4-dihydro-2H-pyran-5-yl)methyl]hydrazine
CID 105210973
(1R)-1-(3-bromo-2-chlorophenyl)ethanamine
CID 121347621
[4-bromo-3-(trifluoromethyl)phenyl]-(3,4-dihydro-2H-pyran-5-yl)methanamine
CID 105033153
(S)-(3-bromo-2-chlorophenyl)-cyclobutylmethanamine
CID 130612686
(3-chloro-4-methylthiophen-2-yl)-(3,4-dihydro-2H-pyran-5-yl)methanamine
CID 103407202
(3-bromo-2-chlorophenyl)-(3,4-dihydro-2H-chromen-8-yl)methanol
CID 115837822
1-(2-bromo-3-methylphenyl)-1-(3,4-dihydro-2H-pyran-5-yl)-N-methylmethanamine
CID 107985362

Frequently Asked Questions

What is the IUPAC name of (3-bromo-2-chlorophenyl)-(3,4-dihydro-2H-pyran-5-yl)methanamine?
The IUPAC name of (3-bromo-2-chlorophenyl)-(3,4-dihydro-2H-pyran-5-yl)methanamine (CID 105033054) is (3-bromo-2-chlorophenyl)-(3,4-dihydro-2H-pyran-5-yl)methanamine.
What is the SMILES notation for (3-bromo-2-chlorophenyl)-(3,4-dihydro-2H-pyran-5-yl)methanamine?
The canonical SMILES for (3-bromo-2-chlorophenyl)-(3,4-dihydro-2H-pyran-5-yl)methanamine is NC(C1=COCCC1)c1cccc(Br)c1Cl.
What is the InChIKey of (3-bromo-2-chlorophenyl)-(3,4-dihydro-2H-pyran-5-yl)methanamine?
The InChIKey is JFQMCGKJSFFOEX-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13BrClNO/c13-10-5-1-4-9(11(10)14)12(15)8-3-2-6-16-7-8/h1,4-5,7,12H,2-3,6,15H2.
What are the key properties of (3-bromo-2-chlorophenyl)-(3,4-dihydro-2H-pyran-5-yl)methanamine?
(3-bromo-2-chlorophenyl)-(3,4-dihydro-2H-pyran-5-yl)methanamine has a molecular weight of 302.60 g/mol, XLogP of 3.80, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3-bromo-2-chlorophenyl)-(3,4-dihydro-2H-pyran-5-yl)methanamine is sourced from PubChem (CID 105033054), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).