N-[2-(3-bromo-4-methoxyphenyl)-1-(1,4-dioxan-2-yl)ethyl]propan-1-amine

C16H24BrNO3 — CID 65352752

IUPACN-[2-(3-bromo-4-methoxyphenyl)-1-(1,4-dioxan-2-yl)ethyl]propan-1-amine
SMILESCCCNC(Cc1ccc(OC)c(Br)c1)C1COCCO1
InChIInChI=1S/C16H24BrNO3/c1-3-6-18-14(16-11-20-7-8-21-16)10-12-4-5-15(19-2)13(17)9-12/h4-5,9,14,16,18H,3,6-8,10-11H2,1-2H3
InChIKeyGVHLQEPJHGGGMC-UHFFFAOYSA-N
MW358.28 g/mol
LogP2.78
Rot. Bonds7

About N-[2-(3-bromo-4-methoxyphenyl)-1-(1,4-dioxan-2-yl)ethyl]propan-1-amine

N-[2-(3-bromo-4-methoxyphenyl)-1-(1,4-dioxan-2-yl)ethyl]propan-1-amine (PubChem CID 65352752) has the molecular formula C16H24BrNO3 and a molecular weight of 358.28 g/mol. Its IUPAC name is N-[2-(3-bromo-4-methoxyphenyl)-1-(1,4-dioxan-2-yl)ethyl]propan-1-amine.

Molecular Properties

Compound NameN-[2-(3-bromo-4-methoxyphenyl)-1-(1,4-dioxan-2-yl)ethyl]propan-1-amine
PubChem CID65352752
Molecular FormulaC16H24BrNO3
Molecular Weight358.28 g/mol
Exact Mass357.09
IUPAC NameN-[2-(3-bromo-4-methoxyphenyl)-1-(1,4-dioxan-2-yl)ethyl]propan-1-amine
SMILESCCCNC(Cc1ccc(OC)c(Br)c1)C1COCCO1
InChIInChI=1S/C16H24BrNO3/c1-3-6-18-14(16-11-20-7-8-21-16)10-12-4-5-15(19-2)13(17)9-12/h4-5,9,14,16,18H,3,6-8,10-11H2,1-2H3
InChIKeyGVHLQEPJHGGGMC-UHFFFAOYSA-N
XLogP2.78
TPSA39.72 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.28
LogP ≤ 52.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

N-[1-(1,4-dioxan-2-yl)-2-(2-methoxy-5-methylphenyl)ethyl]propan-1-amine
CID 65352285
2-(3-bromo-4-methoxyphenyl)-1-(1,4-dioxan-2-yl)ethanamine
CID 65352974
N-[2-(3-bromo-4-methoxyphenyl)-1-cyclopentylethyl]propan-1-amine
CID 63417125
N-[2-(4-chloro-3-fluorophenyl)-1-(1,4-dioxan-2-yl)ethyl]propan-1-amine
CID 107891917
2-(3-bromo-4-fluorophenyl)-1-(1,4-dioxan-2-yl)-N-ethylethanamine
CID 65352587
N-[2-(3-bromothiophen-2-yl)-1-(1,4-dioxan-2-yl)ethyl]propan-1-amine
CID 65352896
N-[2-(3-bromo-4-methoxyphenyl)-1-(thiolan-2-yl)ethyl]propan-1-amine
CID 80626648
N-[2-(5-bromothiophen-2-yl)-1-(1,4-dioxan-2-yl)ethyl]propan-1-amine
CID 65352843
N-[1-(1,4-dioxan-2-yl)-2-(5-ethyl-2-pyridinyl)ethyl]propan-1-amine
CID 115824336
N-[2-(2,4-difluorophenyl)-1-(1,4-dioxan-2-yl)ethyl]propan-1-amine
CID 65353005
1-(3-bromo-4-methoxyphenyl)-4-methyl-N-propylpentan-2-amine
CID 63412972
3-(3-bromo-4-methoxyphenyl)-1,1,1-trifluoro-N-propylpropan-2-amine
CID 115818094

Frequently Asked Questions

What is the IUPAC name of N-[2-(3-bromo-4-methoxyphenyl)-1-(1,4-dioxan-2-yl)ethyl]propan-1-amine?
The IUPAC name of N-[2-(3-bromo-4-methoxyphenyl)-1-(1,4-dioxan-2-yl)ethyl]propan-1-amine (CID 65352752) is N-[2-(3-bromo-4-methoxyphenyl)-1-(1,4-dioxan-2-yl)ethyl]propan-1-amine.
What is the SMILES notation for N-[2-(3-bromo-4-methoxyphenyl)-1-(1,4-dioxan-2-yl)ethyl]propan-1-amine?
The canonical SMILES for N-[2-(3-bromo-4-methoxyphenyl)-1-(1,4-dioxan-2-yl)ethyl]propan-1-amine is CCCNC(Cc1ccc(OC)c(Br)c1)C1COCCO1.
What is the InChIKey of N-[2-(3-bromo-4-methoxyphenyl)-1-(1,4-dioxan-2-yl)ethyl]propan-1-amine?
The InChIKey is GVHLQEPJHGGGMC-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H24BrNO3/c1-3-6-18-14(16-11-20-7-8-21-16)10-12-4-5-15(19-2)13(17)9-12/h4-5,9,14,16,18H,3,6-8,10-11H2,1-2H3.
What are the key properties of N-[2-(3-bromo-4-methoxyphenyl)-1-(1,4-dioxan-2-yl)ethyl]propan-1-amine?
N-[2-(3-bromo-4-methoxyphenyl)-1-(1,4-dioxan-2-yl)ethyl]propan-1-amine has a molecular weight of 358.28 g/mol, XLogP of 2.78, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(3-bromo-4-methoxyphenyl)-1-(1,4-dioxan-2-yl)ethyl]propan-1-amine is sourced from PubChem (CID 65352752), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).