1-bromo-N-[(3,5-dimethylphenyl)methyl]propan-2-amine

C12H18BrN — CID 107859724

IUPAC1-bromo-N-[(3,5-dimethylphenyl)methyl]propan-2-amine
SMILESCc1cc(C)cc(CNC(C)CBr)c1
InChIInChI=1S/C12H18BrN/c1-9-4-10(2)6-12(5-9)8-14-11(3)7-13/h4-6,11,14H,7-8H2,1-3H3
InChIKeyUNZFMAVSLAFDFP-UHFFFAOYSA-N
MW256.19 g/mol
LogP3.18
Rot. Bonds4

About 1-bromo-N-[(3,5-dimethylphenyl)methyl]propan-2-amine

1-bromo-N-[(3,5-dimethylphenyl)methyl]propan-2-amine (PubChem CID 107859724) has the molecular formula C12H18BrN and a molecular weight of 256.19 g/mol. Its IUPAC name is 1-bromo-N-[(3,5-dimethylphenyl)methyl]propan-2-amine.

Molecular Properties

Compound Name1-bromo-N-[(3,5-dimethylphenyl)methyl]propan-2-amine
PubChem CID107859724
Molecular FormulaC12H18BrN
Molecular Weight256.19 g/mol
Exact Mass255.06
IUPAC Name1-bromo-N-[(3,5-dimethylphenyl)methyl]propan-2-amine
SMILESCc1cc(C)cc(CNC(C)CBr)c1
InChIInChI=1S/C12H18BrN/c1-9-4-10(2)6-12(5-9)8-14-11(3)7-13/h4-6,11,14H,7-8H2,1-3H3
InChIKeyUNZFMAVSLAFDFP-UHFFFAOYSA-N
XLogP3.18
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500256.19
LogP ≤ 53.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

N-[(3,5-dimethylphenyl)methyl]-1-methylsulfanylpropan-2-amine
CID 115639704
N-[(3,5-dimethylphenyl)methyl]-3-methylbutan-2-amine
CID 60690388
2-N-[(3-bromo-5-methylphenyl)methyl]propane-1,2-diamine
CID 104851447
1-chloro-N-[(3,5-dimethylphenyl)methyl]-3-methylbutan-2-amine
CID 79259499
1-bromo-N-[(3,4-dichlorophenyl)methyl]propan-2-amine
CID 107859511
(1S)-1-cyclopentyl-N-[(3,5-dimethylphenyl)methyl]ethanamine
CID 81386110
1-chloro-N-[(3,5-dimethylphenyl)methyl]-4-methylpentan-2-amine
CID 65025716
(1R)-1-cyclopentyl-N-[(3,5-dimethylphenyl)methyl]ethanamine
CID 81395487
N-[(3-bromo-5-methylphenyl)methyl]-1-piperidin-1-ylpropan-2-amine
CID 104851455
2-[(3,5-dimethylphenyl)methylamino]-N,N-dimethylpropanamide
CID 54983664
1-bromo-N-(pyrimidin-2-ylmethyl)propan-2-amine
CID 107859566
(1S)-N-[(3,5-dimethylphenyl)methyl]-1-thiophen-2-ylethanamine
CID 81398150

Frequently Asked Questions

What is the IUPAC name of 1-bromo-N-[(3,5-dimethylphenyl)methyl]propan-2-amine?
The IUPAC name of 1-bromo-N-[(3,5-dimethylphenyl)methyl]propan-2-amine (CID 107859724) is 1-bromo-N-[(3,5-dimethylphenyl)methyl]propan-2-amine.
What is the SMILES notation for 1-bromo-N-[(3,5-dimethylphenyl)methyl]propan-2-amine?
The canonical SMILES for 1-bromo-N-[(3,5-dimethylphenyl)methyl]propan-2-amine is Cc1cc(C)cc(CNC(C)CBr)c1.
What is the InChIKey of 1-bromo-N-[(3,5-dimethylphenyl)methyl]propan-2-amine?
The InChIKey is UNZFMAVSLAFDFP-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18BrN/c1-9-4-10(2)6-12(5-9)8-14-11(3)7-13/h4-6,11,14H,7-8H2,1-3H3.
What are the key properties of 1-bromo-N-[(3,5-dimethylphenyl)methyl]propan-2-amine?
1-bromo-N-[(3,5-dimethylphenyl)methyl]propan-2-amine has a molecular weight of 256.19 g/mol, XLogP of 3.18, 4 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-bromo-N-[(3,5-dimethylphenyl)methyl]propan-2-amine is sourced from PubChem (CID 107859724), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).