2-(5-bromo-2-methylphenyl)-N-(chloromethyl)-2-methylpropan-1-amine

C12H17BrClN — CID 115263701

IUPAC2-(5-bromo-2-methylphenyl)-N-(chloromethyl)-2-methylpropan-1-amine
SMILESCc1ccc(Br)cc1C(C)(C)CNCCl
InChIInChI=1S/C12H17BrClN/c1-9-4-5-10(13)6-11(9)12(2,3)7-15-8-14/h4-6,15H,7-8H2,1-3H3
InChIKeyUGVBMERIRXHSDA-UHFFFAOYSA-N
MW290.63 g/mol
LogP3.82
Rot. Bonds4

About 2-(5-bromo-2-methylphenyl)-N-(chloromethyl)-2-methylpropan-1-amine

2-(5-bromo-2-methylphenyl)-N-(chloromethyl)-2-methylpropan-1-amine (PubChem CID 115263701) has the molecular formula C12H17BrClN and a molecular weight of 290.63 g/mol. Its IUPAC name is 2-(5-bromo-2-methylphenyl)-N-(chloromethyl)-2-methylpropan-1-amine.

Molecular Properties

Compound Name2-(5-bromo-2-methylphenyl)-N-(chloromethyl)-2-methylpropan-1-amine
PubChem CID115263701
Molecular FormulaC12H17BrClN
Molecular Weight290.63 g/mol
Exact Mass289.02
IUPAC Name2-(5-bromo-2-methylphenyl)-N-(chloromethyl)-2-methylpropan-1-amine
SMILESCc1ccc(Br)cc1C(C)(C)CNCCl
InChIInChI=1S/C12H17BrClN/c1-9-4-5-10(13)6-11(9)12(2,3)7-15-8-14/h4-6,15H,7-8H2,1-3H3
InChIKeyUGVBMERIRXHSDA-UHFFFAOYSA-N
XLogP3.82
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.63
LogP ≤ 53.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

3-[[2-(5-bromo-2-methylphenyl)-2-methylpropyl]amino]propanoic acid
CID 115218391
N-(chloromethyl)-2-(3,4-dimethylphenyl)-2-methylpropan-1-amine
CID 115263613
2-(3-bromophenyl)-N-(chloromethyl)-2-methylpropan-1-amine
CID 115263709
2-(2-bromophenyl)-N-(chloromethyl)-2-methylpropan-1-amine
CID 115263726
N-(bromomethyl)-2-(2,5-dimethylphenyl)-2-methylpropan-1-amine
CID 115262506
2-(5-bromo-2-fluorophenyl)-N-(bromomethyl)-2-methylpropan-1-amine
CID 115262615
N-[2-(5-bromo-2-methylphenyl)-2-methylpropyl]-2-oxopropanamide
CID 115176137
2-amino-N-[2-(5-bromo-2-methylphenyl)-2-methylpropyl]-2-methylpropanamide
CID 115152831
2-(5-bromo-2-methylphenyl)-2-methyl-N-(2-pyrrolidin-2-ylethyl)propan-1-amine
CID 115210512
2-(5-bromo-2-methylphenyl)-2-methylpropane-1-sulfonyl chloride
CID 116866437
2-[[2-(5-bromo-2-methoxyphenyl)-2-methylpropyl]amino]ethanol
CID 115216511
N-[2-(5-bromo-2-methylphenyl)-2-methylpropyl]piperidin-3-amine
CID 115118368

Frequently Asked Questions

What is the IUPAC name of 2-(5-bromo-2-methylphenyl)-N-(chloromethyl)-2-methylpropan-1-amine?
The IUPAC name of 2-(5-bromo-2-methylphenyl)-N-(chloromethyl)-2-methylpropan-1-amine (CID 115263701) is 2-(5-bromo-2-methylphenyl)-N-(chloromethyl)-2-methylpropan-1-amine.
What is the SMILES notation for 2-(5-bromo-2-methylphenyl)-N-(chloromethyl)-2-methylpropan-1-amine?
The canonical SMILES for 2-(5-bromo-2-methylphenyl)-N-(chloromethyl)-2-methylpropan-1-amine is Cc1ccc(Br)cc1C(C)(C)CNCCl.
What is the InChIKey of 2-(5-bromo-2-methylphenyl)-N-(chloromethyl)-2-methylpropan-1-amine?
The InChIKey is UGVBMERIRXHSDA-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17BrClN/c1-9-4-5-10(13)6-11(9)12(2,3)7-15-8-14/h4-6,15H,7-8H2,1-3H3.
What are the key properties of 2-(5-bromo-2-methylphenyl)-N-(chloromethyl)-2-methylpropan-1-amine?
2-(5-bromo-2-methylphenyl)-N-(chloromethyl)-2-methylpropan-1-amine has a molecular weight of 290.63 g/mol, XLogP of 3.82, 4 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(5-bromo-2-methylphenyl)-N-(chloromethyl)-2-methylpropan-1-amine is sourced from PubChem (CID 115263701), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).