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

C15H24BrNO4 — CID 43225544

IUPACN-[(2-bromo-4,5-dimethoxyphenyl)methyl]-3-(2-methoxyethoxy)propan-1-amine
SMILESCOCCOCCCNCc1cc(OC)c(OC)cc1Br
InChIInChI=1S/C15H24BrNO4/c1-18-7-8-21-6-4-5-17-11-12-9-14(19-2)15(20-3)10-13(12)16/h9-10,17H,4-8,11H2,1-3H3
InChIKeyJPJBQXADQTUDED-UHFFFAOYSA-N
MW362.26 g/mol
LogP2.61
Rot. Bonds11

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

N-[(2-bromo-4,5-dimethoxyphenyl)methyl]-3-(2-methoxyethoxy)propan-1-amine (PubChem CID 43225544) has the molecular formula C15H24BrNO4 and a molecular weight of 362.26 g/mol. Its IUPAC name is N-[(2-bromo-4,5-dimethoxyphenyl)methyl]-3-(2-methoxyethoxy)propan-1-amine.

Molecular Properties

Compound NameN-[(2-bromo-4,5-dimethoxyphenyl)methyl]-3-(2-methoxyethoxy)propan-1-amine
PubChem CID43225544
Molecular FormulaC15H24BrNO4
Molecular Weight362.26 g/mol
Exact Mass361.09
IUPAC NameN-[(2-bromo-4,5-dimethoxyphenyl)methyl]-3-(2-methoxyethoxy)propan-1-amine
SMILESCOCCOCCCNCc1cc(OC)c(OC)cc1Br
InChIInChI=1S/C15H24BrNO4/c1-18-7-8-21-6-4-5-17-11-12-9-14(19-2)15(20-3)10-13(12)16/h9-10,17H,4-8,11H2,1-3H3
InChIKeyJPJBQXADQTUDED-UHFFFAOYSA-N
XLogP2.61
TPSA48.95 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.26
LogP ≤ 52.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

N-[(2-bromo-4-ethoxy-5-methoxyphenyl)methyl]-3-butoxypropan-1-amine
CID 66535689
N-[(2-bromo-5-ethoxy-4-methoxyphenyl)methyl]-3-butoxypropan-1-amine
CID 66534132
N'-[(2-bromo-4,5-dimethoxyphenyl)methyl]propane-1,3-diamine
CID 60888177
2-[2-[(2-bromo-4,5-dimethoxyphenyl)methylamino]ethoxy]ethanol
CID 43220975
N'-[(2-bromo-4,5-dimethoxyphenyl)methyl]butane-1,4-diamine
CID 60894723
1-(2-bromo-4,5-dimethoxyphenyl)-N-(2-methoxyethoxy)methanamine
CID 82710693
2-[5-bromo-2-methoxy-4-[(3-methoxypropylamino)methyl]phenoxy]-N-tert-butylacetamide
CID 66535097
2-bromo-6-[[3-(2-methoxyethoxy)propylamino]methyl]phenol
CID 61390555
N-[[2-bromo-4-[(2-chlorophenyl)methoxy]-5-methoxyphenyl]methyl]-3-butoxypropan-1-amine
CID 66534295
N-[[2-bromo-4-[(2-fluorophenyl)methoxy]-5-methoxyphenyl]methyl]-3-butoxypropan-1-amine
CID 66534758
5-bromo-2-methoxy-4-[(2-methoxyethylamino)methyl]phenol
CID 115625537
2-[2-[(2-bromo-4,5-dimethoxyphenyl)methylamino]ethylamino]ethanol
CID 66538635

Frequently Asked Questions

What is the IUPAC name of N-[(2-bromo-4,5-dimethoxyphenyl)methyl]-3-(2-methoxyethoxy)propan-1-amine?
The IUPAC name of N-[(2-bromo-4,5-dimethoxyphenyl)methyl]-3-(2-methoxyethoxy)propan-1-amine (CID 43225544) is N-[(2-bromo-4,5-dimethoxyphenyl)methyl]-3-(2-methoxyethoxy)propan-1-amine.
What is the SMILES notation for N-[(2-bromo-4,5-dimethoxyphenyl)methyl]-3-(2-methoxyethoxy)propan-1-amine?
The canonical SMILES for N-[(2-bromo-4,5-dimethoxyphenyl)methyl]-3-(2-methoxyethoxy)propan-1-amine is COCCOCCCNCc1cc(OC)c(OC)cc1Br.
What is the InChIKey of N-[(2-bromo-4,5-dimethoxyphenyl)methyl]-3-(2-methoxyethoxy)propan-1-amine?
The InChIKey is JPJBQXADQTUDED-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H24BrNO4/c1-18-7-8-21-6-4-5-17-11-12-9-14(19-2)15(20-3)10-13(12)16/h9-10,17H,4-8,11H2,1-3H3.
What are the key properties of N-[(2-bromo-4,5-dimethoxyphenyl)methyl]-3-(2-methoxyethoxy)propan-1-amine?
N-[(2-bromo-4,5-dimethoxyphenyl)methyl]-3-(2-methoxyethoxy)propan-1-amine has a molecular weight of 362.26 g/mol, XLogP of 2.61, 11 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2-bromo-4,5-dimethoxyphenyl)methyl]-3-(2-methoxyethoxy)propan-1-amine is sourced from PubChem (CID 43225544), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).