N-[1-(3-bromo-2,4-dimethoxyphenyl)-2-propoxyethyl]propan-1-amine

C16H26BrNO3 — CID 103523326

IUPACN-[1-(3-bromo-2,4-dimethoxyphenyl)-2-propoxyethyl]propan-1-amine
SMILESCCCNC(COCCC)c1ccc(OC)c(Br)c1OC
InChIInChI=1S/C16H26BrNO3/c1-5-9-18-13(11-21-10-6-2)12-7-8-14(19-3)15(17)16(12)20-4/h7-8,13,18H,5-6,9-11H2,1-4H3
InChIKeyOINVUNJDGIIZEH-UHFFFAOYSA-N
MW360.29 g/mol
LogP3.93
Rot. Bonds10

About N-[1-(3-bromo-2,4-dimethoxyphenyl)-2-propoxyethyl]propan-1-amine

N-[1-(3-bromo-2,4-dimethoxyphenyl)-2-propoxyethyl]propan-1-amine (PubChem CID 103523326) has the molecular formula C16H26BrNO3 and a molecular weight of 360.29 g/mol. Its IUPAC name is N-[1-(3-bromo-2,4-dimethoxyphenyl)-2-propoxyethyl]propan-1-amine.

Molecular Properties

Compound NameN-[1-(3-bromo-2,4-dimethoxyphenyl)-2-propoxyethyl]propan-1-amine
PubChem CID103523326
Molecular FormulaC16H26BrNO3
Molecular Weight360.29 g/mol
Exact Mass359.11
IUPAC NameN-[1-(3-bromo-2,4-dimethoxyphenyl)-2-propoxyethyl]propan-1-amine
SMILESCCCNC(COCCC)c1ccc(OC)c(Br)c1OC
InChIInChI=1S/C16H26BrNO3/c1-5-9-18-13(11-21-10-6-2)12-7-8-14(19-3)15(17)16(12)20-4/h7-8,13,18H,5-6,9-11H2,1-4H3
InChIKeyOINVUNJDGIIZEH-UHFFFAOYSA-N
XLogP3.93
TPSA39.72 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.29
LogP ≤ 53.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

N-[1-(3-bromo-2,4-dimethoxyphenyl)-2-propan-2-yloxyethyl]propan-1-amine
CID 103524430
1-(3-bromo-2,4-dimethoxyphenyl)-N',N'-dimethyl-N-propylethane-1,2-diamine
CID 103523440
1-(3-bromo-2,4-dimethoxyphenyl)-2-ethoxy-N-ethylethanamine
CID 103523415
N-[1-(4-chloro-2-methoxyphenyl)-2-propoxyethyl]propan-1-amine
CID 105008460
1-(3-bromo-2,4-dimethoxyphenyl)-2-(propylamino)ethanol
CID 103524083
1-(3-bromo-2,4-dimethoxyphenyl)-N-ethylbut-3-en-1-amine
CID 103523550
N-[1-(2-ethylphenyl)-2-propoxyethyl]propan-1-amine
CID 105008300
N-[1-(5-bromothiophen-2-yl)-2-propoxyethyl]propan-1-amine
CID 79575330
N-[2-(2-cyclopropylethoxy)-1-(2-methoxy-5-methylphenyl)ethyl]propan-1-amine
CID 106200526
1-(3-bromo-2,4-dimethoxyphenyl)-N-methyl-2-propan-2-ylsulfanylethanamine
CID 103523381
1-(3-bromo-2,4-dimethoxyphenyl)-2-(1,3-dioxolan-2-yl)-N-ethylethanamine
CID 103547345
1-(3-bromo-2,4-dimethoxyphenyl)-N-ethyl-2-methoxy-2-methylpropan-1-amine
CID 103523448

Frequently Asked Questions

What is the IUPAC name of N-[1-(3-bromo-2,4-dimethoxyphenyl)-2-propoxyethyl]propan-1-amine?
The IUPAC name of N-[1-(3-bromo-2,4-dimethoxyphenyl)-2-propoxyethyl]propan-1-amine (CID 103523326) is N-[1-(3-bromo-2,4-dimethoxyphenyl)-2-propoxyethyl]propan-1-amine.
What is the SMILES notation for N-[1-(3-bromo-2,4-dimethoxyphenyl)-2-propoxyethyl]propan-1-amine?
The canonical SMILES for N-[1-(3-bromo-2,4-dimethoxyphenyl)-2-propoxyethyl]propan-1-amine is CCCNC(COCCC)c1ccc(OC)c(Br)c1OC.
What is the InChIKey of N-[1-(3-bromo-2,4-dimethoxyphenyl)-2-propoxyethyl]propan-1-amine?
The InChIKey is OINVUNJDGIIZEH-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H26BrNO3/c1-5-9-18-13(11-21-10-6-2)12-7-8-14(19-3)15(17)16(12)20-4/h7-8,13,18H,5-6,9-11H2,1-4H3.
What are the key properties of N-[1-(3-bromo-2,4-dimethoxyphenyl)-2-propoxyethyl]propan-1-amine?
N-[1-(3-bromo-2,4-dimethoxyphenyl)-2-propoxyethyl]propan-1-amine has a molecular weight of 360.29 g/mol, XLogP of 3.93, 10 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-(3-bromo-2,4-dimethoxyphenyl)-2-propoxyethyl]propan-1-amine is sourced from PubChem (CID 103523326), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).