1-(2-bromo-4-methylphenyl)-N-[(4-methyloxan-4-yl)methyl]methanamine

C15H22BrNO — CID 103845158

IUPAC1-(2-bromo-4-methylphenyl)-N-[(4-methyloxan-4-yl)methyl]methanamine
SMILESCc1ccc(CNCC2(C)CCOCC2)c(Br)c1
InChIInChI=1S/C15H22BrNO/c1-12-3-4-13(14(16)9-12)10-17-11-15(2)5-7-18-8-6-15/h3-4,9,17H,5-8,10-11H2,1-2H3
InChIKeyYBLDWAPUEWRIQZ-UHFFFAOYSA-N
MW312.25 g/mol
LogP3.66
Rot. Bonds4

About 1-(2-bromo-4-methylphenyl)-N-[(4-methyloxan-4-yl)methyl]methanamine

1-(2-bromo-4-methylphenyl)-N-[(4-methyloxan-4-yl)methyl]methanamine (PubChem CID 103845158) has the molecular formula C15H22BrNO and a molecular weight of 312.25 g/mol. Its IUPAC name is 1-(2-bromo-4-methylphenyl)-N-[(4-methyloxan-4-yl)methyl]methanamine.

Molecular Properties

Compound Name1-(2-bromo-4-methylphenyl)-N-[(4-methyloxan-4-yl)methyl]methanamine
PubChem CID103845158
Molecular FormulaC15H22BrNO
Molecular Weight312.25 g/mol
Exact Mass311.09
IUPAC Name1-(2-bromo-4-methylphenyl)-N-[(4-methyloxan-4-yl)methyl]methanamine
SMILESCc1ccc(CNCC2(C)CCOCC2)c(Br)c1
InChIInChI=1S/C15H22BrNO/c1-12-3-4-13(14(16)9-12)10-17-11-15(2)5-7-18-8-6-15/h3-4,9,17H,5-8,10-11H2,1-2H3
InChIKeyYBLDWAPUEWRIQZ-UHFFFAOYSA-N
XLogP3.66
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.25
LogP ≤ 53.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

1-(2-fluoro-5-methylphenyl)-N-[(4-methyloxan-4-yl)methyl]methanamine
CID 113253102
1-(4-bromo-2-chlorophenyl)-N-[(4-methyloxan-4-yl)methyl]methanamine
CID 103743685
N-[(4-methyloxan-4-yl)methyl]-1-(3-methylphenyl)methanamine
CID 103743653
3-fluoro-4-[[(4-methyloxan-4-yl)methylamino]methyl]aniline
CID 114125922
1-(2,4-dimethylphenyl)-N-[(3-methyloxetan-3-yl)methyl]methanamine
CID 78957495
3-[[(2-bromo-4-methylphenyl)methylamino]methyl]thiolan-3-ol
CID 84590124
1-(2-bromophenyl)-N-[(1-methylcyclobutyl)methyl]methanamine
CID 103735964
1-(2,5-dimethylphenyl)-N-[(1-methylcyclohexyl)methyl]methanamine
CID 114094777
1-(2,3-difluorophenyl)-N-[(4-methyloxan-4-yl)methyl]methanamine
CID 103743661
[4-[[(4-methyloxan-4-yl)methylamino]methyl]phenyl]methanamine
CID 114125954
N-[(4-methyloxan-4-yl)methyl]-1-[2-(trifluoromethyl)phenyl]methanamine
CID 103743564
3-[[(4-methyloxan-4-yl)methylamino]methyl]phenol
CID 103743628

Frequently Asked Questions

What is the IUPAC name of 1-(2-bromo-4-methylphenyl)-N-[(4-methyloxan-4-yl)methyl]methanamine?
The IUPAC name of 1-(2-bromo-4-methylphenyl)-N-[(4-methyloxan-4-yl)methyl]methanamine (CID 103845158) is 1-(2-bromo-4-methylphenyl)-N-[(4-methyloxan-4-yl)methyl]methanamine.
What is the SMILES notation for 1-(2-bromo-4-methylphenyl)-N-[(4-methyloxan-4-yl)methyl]methanamine?
The canonical SMILES for 1-(2-bromo-4-methylphenyl)-N-[(4-methyloxan-4-yl)methyl]methanamine is Cc1ccc(CNCC2(C)CCOCC2)c(Br)c1.
What is the InChIKey of 1-(2-bromo-4-methylphenyl)-N-[(4-methyloxan-4-yl)methyl]methanamine?
The InChIKey is YBLDWAPUEWRIQZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H22BrNO/c1-12-3-4-13(14(16)9-12)10-17-11-15(2)5-7-18-8-6-15/h3-4,9,17H,5-8,10-11H2,1-2H3.
What are the key properties of 1-(2-bromo-4-methylphenyl)-N-[(4-methyloxan-4-yl)methyl]methanamine?
1-(2-bromo-4-methylphenyl)-N-[(4-methyloxan-4-yl)methyl]methanamine has a molecular weight of 312.25 g/mol, XLogP of 3.66, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-bromo-4-methylphenyl)-N-[(4-methyloxan-4-yl)methyl]methanamine is sourced from PubChem (CID 103845158), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).