N-[(3-bromo-5-methylphenyl)-(3,4-dihydro-2H-pyran-6-yl)methyl]propan-1-amine

C16H22BrNO — CID 102649482

IUPACN-[(3-bromo-5-methylphenyl)-(3,4-dihydro-2H-pyran-6-yl)methyl]propan-1-amine
SMILESCCCNC(C1=CCCCO1)c1cc(C)cc(Br)c1
InChIInChI=1S/C16H22BrNO/c1-3-7-18-16(15-6-4-5-8-19-15)13-9-12(2)10-14(17)11-13/h6,9-11,16,18H,3-5,7-8H2,1-2H3
InChIKeyYLPPSOWPGXXWED-UHFFFAOYSA-N
MW324.26 g/mol
LogP4.49
Rot. Bonds5

About N-[(3-bromo-5-methylphenyl)-(3,4-dihydro-2H-pyran-6-yl)methyl]propan-1-amine

N-[(3-bromo-5-methylphenyl)-(3,4-dihydro-2H-pyran-6-yl)methyl]propan-1-amine (PubChem CID 102649482) has the molecular formula C16H22BrNO and a molecular weight of 324.26 g/mol. Its IUPAC name is N-[(3-bromo-5-methylphenyl)-(3,4-dihydro-2H-pyran-6-yl)methyl]propan-1-amine.

Molecular Properties

Compound NameN-[(3-bromo-5-methylphenyl)-(3,4-dihydro-2H-pyran-6-yl)methyl]propan-1-amine
PubChem CID102649482
Molecular FormulaC16H22BrNO
Molecular Weight324.26 g/mol
Exact Mass323.09
IUPAC NameN-[(3-bromo-5-methylphenyl)-(3,4-dihydro-2H-pyran-6-yl)methyl]propan-1-amine
SMILESCCCNC(C1=CCCCO1)c1cc(C)cc(Br)c1
InChIInChI=1S/C16H22BrNO/c1-3-7-18-16(15-6-4-5-8-19-15)13-9-12(2)10-14(17)11-13/h6,9-11,16,18H,3-5,7-8H2,1-2H3
InChIKeyYLPPSOWPGXXWED-UHFFFAOYSA-N
XLogP4.49
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.26
LogP ≤ 54.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

1-(3-bromo-5-methylphenyl)-1-(3,4-dihydro-2H-pyran-6-yl)-N-methylmethanamine
CID 102648834
N-[3,4-dihydro-2H-pyran-6-yl-(2,4,6-trimethylphenyl)methyl]propan-1-amine
CID 102649355
N-[(3,5-difluorophenyl)-(3,4-dihydro-2H-pyran-6-yl)methyl]propan-1-amine
CID 102647282
1-(3-bromo-5-methylphenyl)-1-(2,3-dihydrofuran-5-yl)-N-methylmethanamine
CID 102652981
N-[3,4-dihydro-2H-pyran-6-yl-(3-fluorophenyl)methyl]propan-1-amine
CID 102647099
N-[3,4-dihydro-2H-pyran-6-yl-(2-fluoro-5-methylphenyl)methyl]propan-1-amine
CID 102649130
N-[2,3-dihydrofuran-5-yl-(2,4,6-trimethylphenyl)methyl]propan-1-amine
CID 102653514
N-[2,3-dihydrofuran-5-yl-(3,4,5-trifluorophenyl)methyl]propan-1-amine
CID 102651379
N-[(5-bromo-2-methylphenyl)-(2,3-dihydrofuran-5-yl)methyl]propan-1-amine
CID 102653170
N-[3,4-dihydro-2H-pyran-6-yl-(3-fluoro-4-methoxyphenyl)methyl]propan-1-amine
CID 102649591
N-[3,4-dihydro-2H-pyran-6-yl(furan-2-yl)methyl]propan-1-amine
CID 102647362
N-[(3-bromo-5-methylphenyl)-(5-methylthiophen-2-yl)methyl]propan-1-amine
CID 104851227

Frequently Asked Questions

What is the IUPAC name of N-[(3-bromo-5-methylphenyl)-(3,4-dihydro-2H-pyran-6-yl)methyl]propan-1-amine?
The IUPAC name of N-[(3-bromo-5-methylphenyl)-(3,4-dihydro-2H-pyran-6-yl)methyl]propan-1-amine (CID 102649482) is N-[(3-bromo-5-methylphenyl)-(3,4-dihydro-2H-pyran-6-yl)methyl]propan-1-amine.
What is the SMILES notation for N-[(3-bromo-5-methylphenyl)-(3,4-dihydro-2H-pyran-6-yl)methyl]propan-1-amine?
The canonical SMILES for N-[(3-bromo-5-methylphenyl)-(3,4-dihydro-2H-pyran-6-yl)methyl]propan-1-amine is CCCNC(C1=CCCCO1)c1cc(C)cc(Br)c1.
What is the InChIKey of N-[(3-bromo-5-methylphenyl)-(3,4-dihydro-2H-pyran-6-yl)methyl]propan-1-amine?
The InChIKey is YLPPSOWPGXXWED-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22BrNO/c1-3-7-18-16(15-6-4-5-8-19-15)13-9-12(2)10-14(17)11-13/h6,9-11,16,18H,3-5,7-8H2,1-2H3.
What are the key properties of N-[(3-bromo-5-methylphenyl)-(3,4-dihydro-2H-pyran-6-yl)methyl]propan-1-amine?
N-[(3-bromo-5-methylphenyl)-(3,4-dihydro-2H-pyran-6-yl)methyl]propan-1-amine has a molecular weight of 324.26 g/mol, XLogP of 4.49, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3-bromo-5-methylphenyl)-(3,4-dihydro-2H-pyran-6-yl)methyl]propan-1-amine is sourced from PubChem (CID 102649482), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).