(2R)-N-[3-(2-bromo-4,6-dimethylphenoxy)propyl]butan-2-amine

C15H24BrNO — CID 2181907

IUPAC(2R)-N-[3-(2-bromo-4,6-dimethylphenoxy)propyl]butan-2-amine
SMILESCC[C@@H](C)NCCCOc1c(C)cc(C)cc1Br
InChIInChI=1S/C15H24BrNO/c1-5-13(4)17-7-6-8-18-15-12(3)9-11(2)10-14(15)16/h9-10,13,17H,5-8H2,1-4H3/t13-/m1/s1
InChIKeyVGOLDQYBUVZFOS-CYBMUJFWSA-N
MW314.27 g/mol
LogP4.22
Rot. Bonds7

About (2R)-N-[3-(2-bromo-4,6-dimethylphenoxy)propyl]butan-2-amine

(2R)-N-[3-(2-bromo-4,6-dimethylphenoxy)propyl]butan-2-amine (PubChem CID 2181907) has the molecular formula C15H24BrNO and a molecular weight of 314.27 g/mol. Its IUPAC name is (2R)-N-[3-(2-bromo-4,6-dimethylphenoxy)propyl]butan-2-amine.

Molecular Properties

Compound Name(2R)-N-[3-(2-bromo-4,6-dimethylphenoxy)propyl]butan-2-amine
PubChem CID2181907
Molecular FormulaC15H24BrNO
Molecular Weight314.27 g/mol
Exact Mass313.10
IUPAC Name(2R)-N-[3-(2-bromo-4,6-dimethylphenoxy)propyl]butan-2-amine
SMILESCC[C@@H](C)NCCCOc1c(C)cc(C)cc1Br
InChIInChI=1S/C15H24BrNO/c1-5-13(4)17-7-6-8-18-15-12(3)9-11(2)10-14(15)16/h9-10,13,17H,5-8H2,1-4H3/t13-/m1/s1
InChIKeyVGOLDQYBUVZFOS-CYBMUJFWSA-N
XLogP4.22
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.27
LogP ≤ 54.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

N-[2-[2-(2-bromo-6-chloro-4-methylphenoxy)ethoxy]ethyl]butan-2-amine
CID 2935222
3-(2-bromo-4,6-dimethylphenoxy)propyl-[(2R)-butan-2-yl]azanium
CID 2181906
3-(2-bromo-4,6-dimethylphenoxy)propyl-[(2S)-butan-2-yl]azanium
CID 2181904
2-(2-bromo-4,6-dimethylphenoxy)ethyl-[(2R)-butan-2-yl]azanium
CID 2181294
2-[2-(2-bromo-4,6-dimethylphenoxy)ethylamino]ethanol
CID 39292056
(2R)-N-[3-(2-bromophenoxy)propyl]butan-2-amine
CID 2182681
(2R)-N-[(3,5-dibromo-4-propoxyphenyl)methyl]butan-2-amine
CID 29223251
N-[2-(2,3,5,6-tetrafluorophenoxy)ethyl]butan-2-amine
CID 103290342
(2R)-N-[3-(4-bromo-2-chlorophenoxy)propyl]butan-2-amine
CID 2181982
N-[3-(4-bromo-2-chlorophenoxy)propyl]butan-2-amine
CID 2934466
1-bromo-2-[2-(4-methoxyphenoxy)ethoxy]-3,5-dimethylbenzene
CID 2283505
2-[2-(2-bromo-4,6-dimethylphenoxy)ethoxy]-N,N-dimethylethanamine
CID 2181881

Frequently Asked Questions

What is the IUPAC name of (2R)-N-[3-(2-bromo-4,6-dimethylphenoxy)propyl]butan-2-amine?
The IUPAC name of (2R)-N-[3-(2-bromo-4,6-dimethylphenoxy)propyl]butan-2-amine (CID 2181907) is (2R)-N-[3-(2-bromo-4,6-dimethylphenoxy)propyl]butan-2-amine.
What is the SMILES notation for (2R)-N-[3-(2-bromo-4,6-dimethylphenoxy)propyl]butan-2-amine?
The canonical SMILES for (2R)-N-[3-(2-bromo-4,6-dimethylphenoxy)propyl]butan-2-amine is CC[C@@H](C)NCCCOc1c(C)cc(C)cc1Br.
What is the InChIKey of (2R)-N-[3-(2-bromo-4,6-dimethylphenoxy)propyl]butan-2-amine?
The InChIKey is VGOLDQYBUVZFOS-CYBMUJFWSA-N. The full InChI is InChI=1S/C15H24BrNO/c1-5-13(4)17-7-6-8-18-15-12(3)9-11(2)10-14(15)16/h9-10,13,17H,5-8H2,1-4H3/t13-/m1/s1.
What are the key properties of (2R)-N-[3-(2-bromo-4,6-dimethylphenoxy)propyl]butan-2-amine?
(2R)-N-[3-(2-bromo-4,6-dimethylphenoxy)propyl]butan-2-amine has a molecular weight of 314.27 g/mol, XLogP of 4.22, 7 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-N-[3-(2-bromo-4,6-dimethylphenoxy)propyl]butan-2-amine is sourced from PubChem (CID 2181907), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).