N-[(3-bromo-4-butan-2-yloxy-5-methoxyphenyl)methyl]-2-methylpropan-2-amine

C16H26BrNO2 — CID 63056484

IUPACN-[(3-bromo-4-butan-2-yloxy-5-methoxyphenyl)methyl]-2-methylpropan-2-amine
SMILESCCC(C)Oc1c(Br)cc(CNC(C)(C)C)cc1OC
InChIInChI=1S/C16H26BrNO2/c1-7-11(2)20-15-13(17)8-12(9-14(15)19-6)10-18-16(3,4)5/h8-9,11,18H,7,10H2,1-6H3
InChIKeyLBCICLGDAGPONP-UHFFFAOYSA-N
MW344.29 g/mol
LogP4.52
Rot. Bonds6

About N-[(3-bromo-4-butan-2-yloxy-5-methoxyphenyl)methyl]-2-methylpropan-2-amine

N-[(3-bromo-4-butan-2-yloxy-5-methoxyphenyl)methyl]-2-methylpropan-2-amine (PubChem CID 63056484) has the molecular formula C16H26BrNO2 and a molecular weight of 344.29 g/mol. Its IUPAC name is N-[(3-bromo-4-butan-2-yloxy-5-methoxyphenyl)methyl]-2-methylpropan-2-amine.

Molecular Properties

Compound NameN-[(3-bromo-4-butan-2-yloxy-5-methoxyphenyl)methyl]-2-methylpropan-2-amine
PubChem CID63056484
Molecular FormulaC16H26BrNO2
Molecular Weight344.29 g/mol
Exact Mass343.11
IUPAC NameN-[(3-bromo-4-butan-2-yloxy-5-methoxyphenyl)methyl]-2-methylpropan-2-amine
SMILESCCC(C)Oc1c(Br)cc(CNC(C)(C)C)cc1OC
InChIInChI=1S/C16H26BrNO2/c1-7-11(2)20-15-13(17)8-12(9-14(15)19-6)10-18-16(3,4)5/h8-9,11,18H,7,10H2,1-6H3
InChIKeyLBCICLGDAGPONP-UHFFFAOYSA-N
XLogP4.52
TPSA30.49 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.29
LogP ≤ 54.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

N-[(4-butan-2-yloxy-3-chloro-5-methoxyphenyl)methyl]-2-methylpropan-2-amine
CID 63061825
N-[(3-bromo-4-butan-2-yloxy-5-methoxyphenyl)methyl]-2-methylpropan-1-amine
CID 63055810
N-[(4-butan-2-yloxy-3,5-dimethylphenyl)methyl]-2-methylpropan-2-amine
CID 63501583
N-[[3,5-dibromo-4-(2-methoxypropoxy)phenyl]methyl]-2-methylpropan-2-amine
CID 107743677
N-[(3-bromo-4,5-dimethoxyphenyl)methyl]-2-methylbut-3-yn-2-amine
CID 63997065
N-[(3-bromo-5-methoxy-4-pentan-2-yloxyphenyl)methyl]propan-2-amine
CID 107890869
N-[[3-bromo-4-[(4-chlorophenyl)methoxy]-5-methoxyphenyl]methyl]-2-methylpropan-2-amine
CID 3546377
2-[2-bromo-4-[(tert-butylamino)methyl]-6-methoxyphenoxy]-N-methylacetamide
CID 63056313
N-[[3-bromo-4-[(2-chlorophenyl)methoxy]-5-methoxyphenyl]methyl]-2-methylpropan-2-amine
CID 4721356
(2S)-N-[(3-bromo-4,5-dimethoxyphenyl)methyl]butan-2-amine
CID 40726497
N-[(3,5-dibromo-4-ethoxyphenyl)methyl]-2-methylpropan-2-amine;hydrochloride
CID 17156933
N-[[3-bromo-4-[(3,4-dichlorophenyl)methoxy]-5-methoxyphenyl]methyl]-2-methylpropan-2-amine
CID 17056821

Frequently Asked Questions

What is the IUPAC name of N-[(3-bromo-4-butan-2-yloxy-5-methoxyphenyl)methyl]-2-methylpropan-2-amine?
The IUPAC name of N-[(3-bromo-4-butan-2-yloxy-5-methoxyphenyl)methyl]-2-methylpropan-2-amine (CID 63056484) is N-[(3-bromo-4-butan-2-yloxy-5-methoxyphenyl)methyl]-2-methylpropan-2-amine.
What is the SMILES notation for N-[(3-bromo-4-butan-2-yloxy-5-methoxyphenyl)methyl]-2-methylpropan-2-amine?
The canonical SMILES for N-[(3-bromo-4-butan-2-yloxy-5-methoxyphenyl)methyl]-2-methylpropan-2-amine is CCC(C)Oc1c(Br)cc(CNC(C)(C)C)cc1OC.
What is the InChIKey of N-[(3-bromo-4-butan-2-yloxy-5-methoxyphenyl)methyl]-2-methylpropan-2-amine?
The InChIKey is LBCICLGDAGPONP-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H26BrNO2/c1-7-11(2)20-15-13(17)8-12(9-14(15)19-6)10-18-16(3,4)5/h8-9,11,18H,7,10H2,1-6H3.
What are the key properties of N-[(3-bromo-4-butan-2-yloxy-5-methoxyphenyl)methyl]-2-methylpropan-2-amine?
N-[(3-bromo-4-butan-2-yloxy-5-methoxyphenyl)methyl]-2-methylpropan-2-amine has a molecular weight of 344.29 g/mol, XLogP of 4.52, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3-bromo-4-butan-2-yloxy-5-methoxyphenyl)methyl]-2-methylpropan-2-amine is sourced from PubChem (CID 63056484), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).