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

C16H22BrNO — CID 105033088

IUPACN-[(4-bromo-3-methylphenyl)-(3,4-dihydro-2H-pyran-5-yl)methyl]propan-1-amine
SMILESCCCNC(C1=COCCC1)c1ccc(Br)c(C)c1
InChIInChI=1S/C16H22BrNO/c1-3-8-18-16(14-5-4-9-19-11-14)13-6-7-15(17)12(2)10-13/h6-7,10-11,16,18H,3-5,8-9H2,1-2H3
InChIKeyFUPCOJUTXLWUIQ-UHFFFAOYSA-N
MW324.26 g/mol
LogP4.49
Rot. Bonds5

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

N-[(4-bromo-3-methylphenyl)-(3,4-dihydro-2H-pyran-5-yl)methyl]propan-1-amine (PubChem CID 105033088) has the molecular formula C16H22BrNO and a molecular weight of 324.26 g/mol. Its IUPAC name is N-[(4-bromo-3-methylphenyl)-(3,4-dihydro-2H-pyran-5-yl)methyl]propan-1-amine.

Molecular Properties

Compound NameN-[(4-bromo-3-methylphenyl)-(3,4-dihydro-2H-pyran-5-yl)methyl]propan-1-amine
PubChem CID105033088
Molecular FormulaC16H22BrNO
Molecular Weight324.26 g/mol
Exact Mass323.09
IUPAC NameN-[(4-bromo-3-methylphenyl)-(3,4-dihydro-2H-pyran-5-yl)methyl]propan-1-amine
SMILESCCCNC(C1=COCCC1)c1ccc(Br)c(C)c1
InChIInChI=1S/C16H22BrNO/c1-3-8-18-16(14-5-4-9-19-11-14)13-6-7-15(17)12(2)10-13/h6-7,10-11,16,18H,3-5,8-9H2,1-2H3
InChIKeyFUPCOJUTXLWUIQ-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

N-[3,4-dihydro-2H-pyran-5-yl-(3,4-dimethylphenyl)methyl]propan-1-amine
CID 105033405
N-[(4-bromo-3-methylphenyl)-[(1E)-cycloocten-1-yl]methyl]propan-1-amine
CID 106656448
1-(3-bromo-4-methylphenyl)-1-(3,4-dihydro-2H-pyran-5-yl)-N-methylmethanamine
CID 105033416
N-[3,4-dihydro-2H-pyran-5-yl-(4,5-dimethylthiophen-2-yl)methyl]propan-1-amine
CID 105033007
N-[(2-bromo-6-fluorophenyl)-(3,4-dihydro-2H-pyran-5-yl)methyl]propan-1-amine
CID 114887427
N-[(3-bromo-4-methylphenyl)-(cyclopenten-1-yl)methyl]propan-1-amine
CID 81471927
N-[(2,5-dibromothiophen-3-yl)-(3,4-dihydro-2H-pyran-5-yl)methyl]propan-1-amine
CID 114022189
N-[3,4-dihydro-2H-pyran-5-yl-(3-methyl-2-pyridinyl)methyl]propan-1-amine
CID 113370548
1-(4-bromo-3-fluorophenyl)-1-(3,4-dihydro-2H-pyran-5-yl)-N-methylmethanamine
CID 105033121
1-(6-bromonaphthalen-2-yl)-1-(3,4-dihydro-2H-pyran-5-yl)-N-methylmethanamine
CID 105033542
N-[(4-bromo-3-methylphenyl)-(2-methylphenyl)methyl]propan-1-amine
CID 115794619
1-(3-chloro-4-methylphenyl)-1-(3,4-dihydro-2H-pyran-5-yl)-N-methylmethanamine
CID 105033548

Frequently Asked Questions

What is the IUPAC name of N-[(4-bromo-3-methylphenyl)-(3,4-dihydro-2H-pyran-5-yl)methyl]propan-1-amine?
The IUPAC name of N-[(4-bromo-3-methylphenyl)-(3,4-dihydro-2H-pyran-5-yl)methyl]propan-1-amine (CID 105033088) is N-[(4-bromo-3-methylphenyl)-(3,4-dihydro-2H-pyran-5-yl)methyl]propan-1-amine.
What is the SMILES notation for N-[(4-bromo-3-methylphenyl)-(3,4-dihydro-2H-pyran-5-yl)methyl]propan-1-amine?
The canonical SMILES for N-[(4-bromo-3-methylphenyl)-(3,4-dihydro-2H-pyran-5-yl)methyl]propan-1-amine is CCCNC(C1=COCCC1)c1ccc(Br)c(C)c1.
What is the InChIKey of N-[(4-bromo-3-methylphenyl)-(3,4-dihydro-2H-pyran-5-yl)methyl]propan-1-amine?
The InChIKey is FUPCOJUTXLWUIQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22BrNO/c1-3-8-18-16(14-5-4-9-19-11-14)13-6-7-15(17)12(2)10-13/h6-7,10-11,16,18H,3-5,8-9H2,1-2H3.
What are the key properties of N-[(4-bromo-3-methylphenyl)-(3,4-dihydro-2H-pyran-5-yl)methyl]propan-1-amine?
N-[(4-bromo-3-methylphenyl)-(3,4-dihydro-2H-pyran-5-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-[(4-bromo-3-methylphenyl)-(3,4-dihydro-2H-pyran-5-yl)methyl]propan-1-amine is sourced from PubChem (CID 105033088), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).