N-[(3-bromo-4,5-dimethoxyphenyl)methyl]-1-ethoxy-3-methylbutan-2-amine

C16H26BrNO3 — CID 103271022

IUPACN-[(3-bromo-4,5-dimethoxyphenyl)methyl]-1-ethoxy-3-methylbutan-2-amine
SMILESCCOCC(NCc1cc(Br)c(OC)c(OC)c1)C(C)C
InChIInChI=1S/C16H26BrNO3/c1-6-21-10-14(11(2)3)18-9-12-7-13(17)16(20-5)15(8-12)19-4/h7-8,11,14,18H,6,9-10H2,1-5H3
InChIKeyUILGHNOSHNGSQS-UHFFFAOYSA-N
MW360.29 g/mol
LogP3.62
Rot. Bonds9

About N-[(3-bromo-4,5-dimethoxyphenyl)methyl]-1-ethoxy-3-methylbutan-2-amine

N-[(3-bromo-4,5-dimethoxyphenyl)methyl]-1-ethoxy-3-methylbutan-2-amine (PubChem CID 103271022) has the molecular formula C16H26BrNO3 and a molecular weight of 360.29 g/mol. Its IUPAC name is N-[(3-bromo-4,5-dimethoxyphenyl)methyl]-1-ethoxy-3-methylbutan-2-amine.

Molecular Properties

Compound NameN-[(3-bromo-4,5-dimethoxyphenyl)methyl]-1-ethoxy-3-methylbutan-2-amine
PubChem CID103271022
Molecular FormulaC16H26BrNO3
Molecular Weight360.29 g/mol
Exact Mass359.11
IUPAC NameN-[(3-bromo-4,5-dimethoxyphenyl)methyl]-1-ethoxy-3-methylbutan-2-amine
SMILESCCOCC(NCc1cc(Br)c(OC)c(OC)c1)C(C)C
InChIInChI=1S/C16H26BrNO3/c1-6-21-10-14(11(2)3)18-9-12-7-13(17)16(20-5)15(8-12)19-4/h7-8,11,14,18H,6,9-10H2,1-5H3
InChIKeyUILGHNOSHNGSQS-UHFFFAOYSA-N
XLogP3.62
TPSA39.72 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.29
LogP ≤ 53.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

(2S)-N-[(3-bromo-4,5-dimethoxyphenyl)methyl]butan-2-amine
CID 40726497
N-[(3-bromo-4,5-dimethoxyphenyl)methyl]-3-methylpentan-2-amine
CID 61463534
N-[(3,5-dibromo-4-methoxyphenyl)methyl]-2-methylpentan-3-amine
CID 63454431
N-[(3,4-dibromophenyl)methyl]-1-ethoxy-3-methylbutan-2-amine
CID 114114869
(2S)-2-[(3-bromo-4,5-dimethoxyphenyl)methylamino]butan-1-ol
CID 40726282
N-[(3-bromo-4-ethoxy-5-methoxyphenyl)methyl]-3-methylbutan-2-amine
CID 43406310
N-[(3-bromo-4,5-dimethoxyphenyl)methyl]octan-2-amine
CID 43220769
N-[(3-bromo-4,5-dimethoxyphenyl)methyl]-2,3-dimethylbutan-1-amine
CID 64569253
N-[(3-bromo-4,5-dimethoxyphenyl)methyl]-4,4,4-trifluorobutan-2-amine
CID 103901641
3-[(3-bromo-4-ethoxy-5-methoxyphenyl)methylamino]-2-methylbutan-1-ol
CID 111448708
1-ethoxy-N-[(7-methoxy-1,3-benzodioxol-5-yl)methyl]-3-methylbutan-2-amine
CID 103271091
5-[[(1-ethoxy-3-methylbutan-2-yl)amino]methyl]-2-methoxyphenol
CID 103271015

Frequently Asked Questions

What is the IUPAC name of N-[(3-bromo-4,5-dimethoxyphenyl)methyl]-1-ethoxy-3-methylbutan-2-amine?
The IUPAC name of N-[(3-bromo-4,5-dimethoxyphenyl)methyl]-1-ethoxy-3-methylbutan-2-amine (CID 103271022) is N-[(3-bromo-4,5-dimethoxyphenyl)methyl]-1-ethoxy-3-methylbutan-2-amine.
What is the SMILES notation for N-[(3-bromo-4,5-dimethoxyphenyl)methyl]-1-ethoxy-3-methylbutan-2-amine?
The canonical SMILES for N-[(3-bromo-4,5-dimethoxyphenyl)methyl]-1-ethoxy-3-methylbutan-2-amine is CCOCC(NCc1cc(Br)c(OC)c(OC)c1)C(C)C.
What is the InChIKey of N-[(3-bromo-4,5-dimethoxyphenyl)methyl]-1-ethoxy-3-methylbutan-2-amine?
The InChIKey is UILGHNOSHNGSQS-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H26BrNO3/c1-6-21-10-14(11(2)3)18-9-12-7-13(17)16(20-5)15(8-12)19-4/h7-8,11,14,18H,6,9-10H2,1-5H3.
What are the key properties of N-[(3-bromo-4,5-dimethoxyphenyl)methyl]-1-ethoxy-3-methylbutan-2-amine?
N-[(3-bromo-4,5-dimethoxyphenyl)methyl]-1-ethoxy-3-methylbutan-2-amine has a molecular weight of 360.29 g/mol, XLogP of 3.62, 9 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3-bromo-4,5-dimethoxyphenyl)methyl]-1-ethoxy-3-methylbutan-2-amine is sourced from PubChem (CID 103271022), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).