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

C13H16BrNO — CID 105033406

IUPAC(3-bromo-2-methylphenyl)-(3,4-dihydro-2H-pyran-5-yl)methanamine
SMILESCc1c(Br)cccc1C(N)C1=COCCC1
InChIInChI=1S/C13H16BrNO/c1-9-11(5-2-6-12(9)14)13(15)10-4-3-7-16-8-10/h2,5-6,8,13H,3-4,7,15H2,1H3
InChIKeyRNNAOBFMHYRYLS-UHFFFAOYSA-N
MW282.18 g/mol
LogP3.45
Rot. Bonds2

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

(3-bromo-2-methylphenyl)-(3,4-dihydro-2H-pyran-5-yl)methanamine (PubChem CID 105033406) has the molecular formula C13H16BrNO and a molecular weight of 282.18 g/mol. Its IUPAC name is (3-bromo-2-methylphenyl)-(3,4-dihydro-2H-pyran-5-yl)methanamine.

Molecular Properties

Compound Name(3-bromo-2-methylphenyl)-(3,4-dihydro-2H-pyran-5-yl)methanamine
PubChem CID105033406
Molecular FormulaC13H16BrNO
Molecular Weight282.18 g/mol
Exact Mass281.04
IUPAC Name(3-bromo-2-methylphenyl)-(3,4-dihydro-2H-pyran-5-yl)methanamine
SMILESCc1c(Br)cccc1C(N)C1=COCCC1
InChIInChI=1S/C13H16BrNO/c1-9-11(5-2-6-12(9)14)13(15)10-4-3-7-16-8-10/h2,5-6,8,13H,3-4,7,15H2,1H3
InChIKeyRNNAOBFMHYRYLS-UHFFFAOYSA-N
XLogP3.45
TPSA35.25 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.18
LogP ≤ 53.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

(3-bromo-2-chlorophenyl)-(3,4-dihydro-2H-pyran-5-yl)methanamine
CID 105033054
(3-chloro-2-methylphenyl)-(3,4-dihydro-2H-pyran-5-yl)methanamine
CID 107103040
(2,3-dichlorophenyl)-(3,4-dihydro-2H-pyran-5-yl)methanamine
CID 105033531
(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
1-(2-bromo-3-methylphenyl)-1-(3,4-dihydro-2H-pyran-5-yl)-N-methylmethanamine
CID 107985362
3,4-dihydro-2H-pyran-5-yl-(3-methylfuran-2-yl)methanamine
CID 104804172
(5-bromo-4-methylthiophen-2-yl)-(3,4-dihydro-2H-pyran-5-yl)methanamine
CID 105033503
(3-bromo-2-methylphenyl)-(2,3,4-trifluorophenyl)methanamine
CID 115855266
[4-bromo-3-(trifluoromethyl)phenyl]-(3,4-dihydro-2H-pyran-5-yl)methanamine
CID 105033153
(3-bromo-2-methylphenyl)-(oxan-3-yl)methanamine
CID 107139205
(3-bromo-2-methylphenyl)-(2-methylthiophen-3-yl)methanamine
CID 102840617

Frequently Asked Questions

What is the IUPAC name of (3-bromo-2-methylphenyl)-(3,4-dihydro-2H-pyran-5-yl)methanamine?
The IUPAC name of (3-bromo-2-methylphenyl)-(3,4-dihydro-2H-pyran-5-yl)methanamine (CID 105033406) is (3-bromo-2-methylphenyl)-(3,4-dihydro-2H-pyran-5-yl)methanamine.
What is the SMILES notation for (3-bromo-2-methylphenyl)-(3,4-dihydro-2H-pyran-5-yl)methanamine?
The canonical SMILES for (3-bromo-2-methylphenyl)-(3,4-dihydro-2H-pyran-5-yl)methanamine is Cc1c(Br)cccc1C(N)C1=COCCC1.
What is the InChIKey of (3-bromo-2-methylphenyl)-(3,4-dihydro-2H-pyran-5-yl)methanamine?
The InChIKey is RNNAOBFMHYRYLS-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16BrNO/c1-9-11(5-2-6-12(9)14)13(15)10-4-3-7-16-8-10/h2,5-6,8,13H,3-4,7,15H2,1H3.
What are the key properties of (3-bromo-2-methylphenyl)-(3,4-dihydro-2H-pyran-5-yl)methanamine?
(3-bromo-2-methylphenyl)-(3,4-dihydro-2H-pyran-5-yl)methanamine has a molecular weight of 282.18 g/mol, XLogP of 3.45, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3-bromo-2-methylphenyl)-(3,4-dihydro-2H-pyran-5-yl)methanamine is sourced from PubChem (CID 105033406), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).