1-(3-bromo-4-methylphenyl)-N-methyl-3-(oxolan-2-yl)propan-1-amine

C15H22BrNO — CID 104993732

IUPAC1-(3-bromo-4-methylphenyl)-N-methyl-3-(oxolan-2-yl)propan-1-amine
SMILESCNC(CCC1CCCO1)c1ccc(C)c(Br)c1
InChIInChI=1S/C15H22BrNO/c1-11-5-6-12(10-14(11)16)15(17-2)8-7-13-4-3-9-18-13/h5-6,10,13,15,17H,3-4,7-9H2,1-2H3
InChIKeyHBOSYBAQCWWMSO-UHFFFAOYSA-N
MW312.25 g/mol
LogP3.98
Rot. Bonds5

About 1-(3-bromo-4-methylphenyl)-N-methyl-3-(oxolan-2-yl)propan-1-amine

1-(3-bromo-4-methylphenyl)-N-methyl-3-(oxolan-2-yl)propan-1-amine (PubChem CID 104993732) has the molecular formula C15H22BrNO and a molecular weight of 312.25 g/mol. Its IUPAC name is 1-(3-bromo-4-methylphenyl)-N-methyl-3-(oxolan-2-yl)propan-1-amine.

Molecular Properties

Compound Name1-(3-bromo-4-methylphenyl)-N-methyl-3-(oxolan-2-yl)propan-1-amine
PubChem CID104993732
Molecular FormulaC15H22BrNO
Molecular Weight312.25 g/mol
Exact Mass311.09
IUPAC Name1-(3-bromo-4-methylphenyl)-N-methyl-3-(oxolan-2-yl)propan-1-amine
SMILESCNC(CCC1CCCO1)c1ccc(C)c(Br)c1
InChIInChI=1S/C15H22BrNO/c1-11-5-6-12(10-14(11)16)15(17-2)8-7-13-4-3-9-18-13/h5-6,10,13,15,17H,3-4,7-9H2,1-2H3
InChIKeyHBOSYBAQCWWMSO-UHFFFAOYSA-N
XLogP3.98
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.25
LogP ≤ 53.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

1-(3-bromo-4-methylphenyl)-3-(oxolan-2-yl)-N-propylpropan-1-amine
CID 104993778
1-(4-bromophenyl)-N-methyl-3-(oxolan-2-yl)propan-1-amine
CID 65154712
[1-(3-bromo-4-methylphenyl)-4-(oxolan-2-yl)butyl]hydrazine
CID 105314055
1-(3-bromo-5-chlorophenyl)-N-methyl-3-(oxolan-2-yl)propan-1-amine
CID 107946074
N-methyl-3-(oxolan-2-yl)-1-pyridin-4-ylpropan-1-amine
CID 65167446
N-methyl-3-(oxolan-2-yl)-1-[4-(trifluoromethyl)phenyl]propan-1-amine
CID 115852134
1-(3-bromofuran-2-yl)-N-methyl-3-(oxolan-2-yl)propan-1-amine
CID 115861332
1-(4-ethylsulfanylphenyl)-N-methyl-3-(oxolan-2-yl)propan-1-amine
CID 106848877
1-(2-bromo-3-methylphenyl)-N-methyl-3-(oxolan-2-yl)propan-1-amine
CID 114024223
N-methyl-1-(5-methylthiophen-3-yl)-3-(oxolan-2-yl)propan-1-amine
CID 104991220
1-(2-bromo-4-methoxyphenyl)-N-methyl-3-(oxolan-2-yl)propan-1-amine
CID 65156141
1-(3-bromo-4-methoxyphenyl)-3-(oxolan-2-yl)-N-propylpropan-1-amine
CID 65156181

Frequently Asked Questions

What is the IUPAC name of 1-(3-bromo-4-methylphenyl)-N-methyl-3-(oxolan-2-yl)propan-1-amine?
The IUPAC name of 1-(3-bromo-4-methylphenyl)-N-methyl-3-(oxolan-2-yl)propan-1-amine (CID 104993732) is 1-(3-bromo-4-methylphenyl)-N-methyl-3-(oxolan-2-yl)propan-1-amine.
What is the SMILES notation for 1-(3-bromo-4-methylphenyl)-N-methyl-3-(oxolan-2-yl)propan-1-amine?
The canonical SMILES for 1-(3-bromo-4-methylphenyl)-N-methyl-3-(oxolan-2-yl)propan-1-amine is CNC(CCC1CCCO1)c1ccc(C)c(Br)c1.
What is the InChIKey of 1-(3-bromo-4-methylphenyl)-N-methyl-3-(oxolan-2-yl)propan-1-amine?
The InChIKey is HBOSYBAQCWWMSO-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H22BrNO/c1-11-5-6-12(10-14(11)16)15(17-2)8-7-13-4-3-9-18-13/h5-6,10,13,15,17H,3-4,7-9H2,1-2H3.
What are the key properties of 1-(3-bromo-4-methylphenyl)-N-methyl-3-(oxolan-2-yl)propan-1-amine?
1-(3-bromo-4-methylphenyl)-N-methyl-3-(oxolan-2-yl)propan-1-amine has a molecular weight of 312.25 g/mol, XLogP of 3.98, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-bromo-4-methylphenyl)-N-methyl-3-(oxolan-2-yl)propan-1-amine is sourced from PubChem (CID 104993732), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).