1-(3-bromo-4-methoxyphenyl)-3-ethoxy-N,4,4-trimethylpentan-2-amine

C17H28BrNO2 — CID 116725554

IUPAC1-(3-bromo-4-methoxyphenyl)-3-ethoxy-N,4,4-trimethylpentan-2-amine
SMILESCCOC(C(Cc1ccc(OC)c(Br)c1)NC)C(C)(C)C
InChIInChI=1S/C17H28BrNO2/c1-7-21-16(17(2,3)4)14(19-5)11-12-8-9-15(20-6)13(18)10-12/h8-10,14,16,19H,7,11H2,1-6H3
InChIKeyGUJFNDWOMRGLAG-UHFFFAOYSA-N
MW358.32 g/mol
LogP4.04
Rot. Bonds7

About 1-(3-bromo-4-methoxyphenyl)-3-ethoxy-N,4,4-trimethylpentan-2-amine

1-(3-bromo-4-methoxyphenyl)-3-ethoxy-N,4,4-trimethylpentan-2-amine (PubChem CID 116725554) has the molecular formula C17H28BrNO2 and a molecular weight of 358.32 g/mol. Its IUPAC name is 1-(3-bromo-4-methoxyphenyl)-3-ethoxy-N,4,4-trimethylpentan-2-amine.

Molecular Properties

Compound Name1-(3-bromo-4-methoxyphenyl)-3-ethoxy-N,4,4-trimethylpentan-2-amine
PubChem CID116725554
Molecular FormulaC17H28BrNO2
Molecular Weight358.32 g/mol
Exact Mass357.13
IUPAC Name1-(3-bromo-4-methoxyphenyl)-3-ethoxy-N,4,4-trimethylpentan-2-amine
SMILESCCOC(C(Cc1ccc(OC)c(Br)c1)NC)C(C)(C)C
InChIInChI=1S/C17H28BrNO2/c1-7-21-16(17(2,3)4)14(19-5)11-12-8-9-15(20-6)13(18)10-12/h8-10,14,16,19H,7,11H2,1-6H3
InChIKeyGUJFNDWOMRGLAG-UHFFFAOYSA-N
XLogP4.04
TPSA30.49 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.32
LogP ≤ 54.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

3-(3-bromo-4-methoxyphenyl)-1,1-difluoro-N-methylpropan-2-amine
CID 103516448
1-(3-bromo-4-methoxyphenyl)-3-methoxy-N-methylpentan-2-amine
CID 116715439
1-(3-chlorophenyl)-3-ethoxy-N,4,4-trimethylpentan-2-amine
CID 116725602
1-(2-bromophenyl)-3-ethoxy-N,4,4-trimethylpentan-2-amine
CID 116725632
3-(3-bromo-4-methoxyphenyl)-1-cyclopropyl-1-methoxy-N-methylpropan-2-amine
CID 116722235
3-(3-bromo-4-methoxyphenyl)-1,1-diethoxypropan-2-ol
CID 79496145
1-(3-bromo-4-methoxyphenyl)-3-ethoxy-4-methylpentan-2-ol
CID 116712337
3-ethoxy-1-(2-fluoro-3-methoxyphenyl)-N,4,4-trimethylpentan-2-amine
CID 116725535
1-(3-bromo-4-methoxyphenyl)-3-ethoxybutan-2-amine
CID 64542009
[1-(3-bromo-4-methoxyphenyl)-3-ethylpentan-2-yl]hydrazine
CID 105290221
1-(3-bromo-4-methoxyphenyl)-N-ethyl-3,3-dimethylpentan-2-amine
CID 115817955
1-(4-bromo-2-chlorophenyl)-3-ethoxy-N,4,4-trimethylpentan-2-amine
CID 116725530

Frequently Asked Questions

What is the IUPAC name of 1-(3-bromo-4-methoxyphenyl)-3-ethoxy-N,4,4-trimethylpentan-2-amine?
The IUPAC name of 1-(3-bromo-4-methoxyphenyl)-3-ethoxy-N,4,4-trimethylpentan-2-amine (CID 116725554) is 1-(3-bromo-4-methoxyphenyl)-3-ethoxy-N,4,4-trimethylpentan-2-amine.
What is the SMILES notation for 1-(3-bromo-4-methoxyphenyl)-3-ethoxy-N,4,4-trimethylpentan-2-amine?
The canonical SMILES for 1-(3-bromo-4-methoxyphenyl)-3-ethoxy-N,4,4-trimethylpentan-2-amine is CCOC(C(Cc1ccc(OC)c(Br)c1)NC)C(C)(C)C.
What is the InChIKey of 1-(3-bromo-4-methoxyphenyl)-3-ethoxy-N,4,4-trimethylpentan-2-amine?
The InChIKey is GUJFNDWOMRGLAG-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H28BrNO2/c1-7-21-16(17(2,3)4)14(19-5)11-12-8-9-15(20-6)13(18)10-12/h8-10,14,16,19H,7,11H2,1-6H3.
What are the key properties of 1-(3-bromo-4-methoxyphenyl)-3-ethoxy-N,4,4-trimethylpentan-2-amine?
1-(3-bromo-4-methoxyphenyl)-3-ethoxy-N,4,4-trimethylpentan-2-amine has a molecular weight of 358.32 g/mol, XLogP of 4.04, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-bromo-4-methoxyphenyl)-3-ethoxy-N,4,4-trimethylpentan-2-amine is sourced from PubChem (CID 116725554), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).