3-(4-bromo-3-methylphenyl)-N-methylpropan-1-amine

C11H16BrN — CID 82293297

IUPAC3-(4-bromo-3-methylphenyl)-N-methylpropan-1-amine
SMILESCNCCCc1ccc(Br)c(C)c1
InChIInChI=1S/C11H16BrN/c1-9-8-10(4-3-7-13-2)5-6-11(9)12/h5-6,8,13H,3-4,7H2,1-2H3
InChIKeyFBSGKROIHNXNKZ-UHFFFAOYSA-N
MW242.16 g/mol
LogP2.91
Rot. Bonds4

About 3-(4-bromo-3-methylphenyl)-N-methylpropan-1-amine

3-(4-bromo-3-methylphenyl)-N-methylpropan-1-amine (PubChem CID 82293297) has the molecular formula C11H16BrN and a molecular weight of 242.16 g/mol. Its IUPAC name is 3-(4-bromo-3-methylphenyl)-N-methylpropan-1-amine.

Molecular Properties

Compound Name3-(4-bromo-3-methylphenyl)-N-methylpropan-1-amine
PubChem CID82293297
Molecular FormulaC11H16BrN
Molecular Weight242.16 g/mol
Exact Mass241.05
IUPAC Name3-(4-bromo-3-methylphenyl)-N-methylpropan-1-amine
SMILESCNCCCc1ccc(Br)c(C)c1
InChIInChI=1S/C11H16BrN/c1-9-8-10(4-3-7-13-2)5-6-11(9)12/h5-6,8,13H,3-4,7H2,1-2H3
InChIKeyFBSGKROIHNXNKZ-UHFFFAOYSA-N
XLogP2.91
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500242.16
LogP ≤ 52.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

2-methyl-5-[3-(methylamino)propyl]phenol
CID 83696087
3-(4-bromo-3-methylphenyl)-N-[2-(methylamino)ethyl]propanamide
CID 119501581
1-bromo-4-(2-bromoethyl)-2-methylbenzene
CID 66480318
1-bromo-4-[9-(4-bromo-3-chlorophenyl)nonyl]-2-methylbenzene
CID 144874601
N-[2-(4-bromo-3-methylphenyl)ethyl]propan-1-amine
CID 66480115
3-(4-ethoxy-3-methylphenyl)-N-methylpropan-1-amine
CID 95439947
N-methyl-3-(4-methylphenyl)propan-1-amine
CID 10953856
4-[3-(methylamino)propyl]benzene-1,2-diol
CID 14515291
6-(4-bromo-3-methylphenyl)hexan-3-amine
CID 83936315
3-[5-(4-bromo-3-methylphenyl)-1,3,4-oxadiazol-2-yl]-N-methylpropan-1-amine
CID 113396982
3-(2-bromo-6-methylphenyl)-N-methylpropan-1-amine
CID 84737080
3-(3,5-dimethylphenyl)-N-methylpropan-1-amine
CID 54776136

Frequently Asked Questions

What is the IUPAC name of 3-(4-bromo-3-methylphenyl)-N-methylpropan-1-amine?
The IUPAC name of 3-(4-bromo-3-methylphenyl)-N-methylpropan-1-amine (CID 82293297) is 3-(4-bromo-3-methylphenyl)-N-methylpropan-1-amine.
What is the SMILES notation for 3-(4-bromo-3-methylphenyl)-N-methylpropan-1-amine?
The canonical SMILES for 3-(4-bromo-3-methylphenyl)-N-methylpropan-1-amine is CNCCCc1ccc(Br)c(C)c1.
What is the InChIKey of 3-(4-bromo-3-methylphenyl)-N-methylpropan-1-amine?
The InChIKey is FBSGKROIHNXNKZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H16BrN/c1-9-8-10(4-3-7-13-2)5-6-11(9)12/h5-6,8,13H,3-4,7H2,1-2H3.
What are the key properties of 3-(4-bromo-3-methylphenyl)-N-methylpropan-1-amine?
3-(4-bromo-3-methylphenyl)-N-methylpropan-1-amine has a molecular weight of 242.16 g/mol, XLogP of 2.91, 4 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-bromo-3-methylphenyl)-N-methylpropan-1-amine is sourced from PubChem (CID 82293297), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).