3-(2-bromo-4,6-dimethylphenyl)butan-1-amine

C12H18BrN — CID 84805272

IUPAC3-(2-bromo-4,6-dimethylphenyl)butan-1-amine
SMILESCc1cc(C)c(C(C)CCN)c(Br)c1
InChIInChI=1S/C12H18BrN/c1-8-6-10(3)12(11(13)7-8)9(2)4-5-14/h6-7,9H,4-5,14H2,1-3H3
InChIKeyIFNSRMBDXDYKEP-UHFFFAOYSA-N
MW256.19 g/mol
LogP3.52
Rot. Bonds3

About 3-(2-bromo-4,6-dimethylphenyl)butan-1-amine

3-(2-bromo-4,6-dimethylphenyl)butan-1-amine (PubChem CID 84805272) has the molecular formula C12H18BrN and a molecular weight of 256.19 g/mol. Its IUPAC name is 3-(2-bromo-4,6-dimethylphenyl)butan-1-amine.

Molecular Properties

Compound Name3-(2-bromo-4,6-dimethylphenyl)butan-1-amine
PubChem CID84805272
Molecular FormulaC12H18BrN
Molecular Weight256.19 g/mol
Exact Mass255.06
IUPAC Name3-(2-bromo-4,6-dimethylphenyl)butan-1-amine
SMILESCc1cc(C)c(C(C)CCN)c(Br)c1
InChIInChI=1S/C12H18BrN/c1-8-6-10(3)12(11(13)7-8)9(2)4-5-14/h6-7,9H,4-5,14H2,1-3H3
InChIKeyIFNSRMBDXDYKEP-UHFFFAOYSA-N
XLogP3.52
TPSA26.02 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500256.19
LogP ≤ 53.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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Related Compounds

3-(2-bromo-6-methoxy-4-methylphenyl)butan-1-amine
CID 84809713
4-(4-aminobutan-2-yl)-2,3,5-trimethylphenol
CID 115113566
3-amino-3-(2-bromo-4,6-dimethylphenyl)propan-1-ol
CID 84805872
2-(1-aminopropan-2-yl)-3-bromo-5-methylphenol
CID 84802476
2,4-diamino-1-(2,4,6-trimethylphenyl)butan-1-ol
CID 83928218
3-(3-bromo-2-cyclopropyloxy-5-methylphenyl)butan-1-amine
CID 117480358
(1R)-1-(2,4,6-trimethylphenyl)ethane-1,2-diamine;hydrochloride
CID 66517545
(1S)-1-(2-bromo-4-methylphenyl)propane-1,3-diamine;hydrochloride
CID 171221661
N-methyl-3-(2,4,6-trimethylphenyl)butan-1-amine
CID 82077222
1,3,5-trimethyl-2-octan-2-ylbenzene
CID 101366430
2-fluoro-2-(2-fluoro-4,6-dimethylphenyl)ethanamine
CID 106882935
3-(4-aminobutan-2-yl)-4-bromo-2-fluoro-6-methoxyphenol
CID 117471634

Frequently Asked Questions

What is the IUPAC name of 3-(2-bromo-4,6-dimethylphenyl)butan-1-amine?
The IUPAC name of 3-(2-bromo-4,6-dimethylphenyl)butan-1-amine (CID 84805272) is 3-(2-bromo-4,6-dimethylphenyl)butan-1-amine.
What is the SMILES notation for 3-(2-bromo-4,6-dimethylphenyl)butan-1-amine?
The canonical SMILES for 3-(2-bromo-4,6-dimethylphenyl)butan-1-amine is Cc1cc(C)c(C(C)CCN)c(Br)c1.
What is the InChIKey of 3-(2-bromo-4,6-dimethylphenyl)butan-1-amine?
The InChIKey is IFNSRMBDXDYKEP-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18BrN/c1-8-6-10(3)12(11(13)7-8)9(2)4-5-14/h6-7,9H,4-5,14H2,1-3H3.
What are the key properties of 3-(2-bromo-4,6-dimethylphenyl)butan-1-amine?
3-(2-bromo-4,6-dimethylphenyl)butan-1-amine has a molecular weight of 256.19 g/mol, XLogP of 3.52, 3 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-bromo-4,6-dimethylphenyl)butan-1-amine is sourced from PubChem (CID 84805272), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).