N-[[3-bromo-5-methoxy-4-(pyridin-3-ylmethoxy)phenyl]methyl]-2-methoxyethanamine

C17H21BrN2O3 — CID 4724528

IUPACN-[[3-bromo-5-methoxy-4-(pyridin-3-ylmethoxy)phenyl]methyl]-2-methoxyethanamine
SMILESCOCCNCc1cc(Br)c(OCc2cccnc2)c(OC)c1
InChIInChI=1S/C17H21BrN2O3/c1-21-7-6-20-11-14-8-15(18)17(16(9-14)22-2)23-12-13-4-3-5-19-10-13/h3-5,8-10,20H,6-7,11-12H2,1-2H3
InChIKeyYCHSCNUMMADXEJ-UHFFFAOYSA-N
MW381.27 g/mol
LogP3.17
Rot. Bonds9

About N-[[3-bromo-5-methoxy-4-(pyridin-3-ylmethoxy)phenyl]methyl]-2-methoxyethanamine

N-[[3-bromo-5-methoxy-4-(pyridin-3-ylmethoxy)phenyl]methyl]-2-methoxyethanamine (PubChem CID 4724528) has the molecular formula C17H21BrN2O3 and a molecular weight of 381.27 g/mol. Its IUPAC name is N-[[3-bromo-5-methoxy-4-(pyridin-3-ylmethoxy)phenyl]methyl]-2-methoxyethanamine.

Molecular Properties

Compound NameN-[[3-bromo-5-methoxy-4-(pyridin-3-ylmethoxy)phenyl]methyl]-2-methoxyethanamine
PubChem CID4724528
Molecular FormulaC17H21BrN2O3
Molecular Weight381.27 g/mol
Exact Mass380.07
IUPAC NameN-[[3-bromo-5-methoxy-4-(pyridin-3-ylmethoxy)phenyl]methyl]-2-methoxyethanamine
SMILESCOCCNCc1cc(Br)c(OCc2cccnc2)c(OC)c1
InChIInChI=1S/C17H21BrN2O3/c1-21-7-6-20-11-14-8-15(18)17(16(9-14)22-2)23-12-13-4-3-5-19-10-13/h3-5,8-10,20H,6-7,11-12H2,1-2H3
InChIKeyYCHSCNUMMADXEJ-UHFFFAOYSA-N
XLogP3.17
TPSA52.61 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.27
LogP ≤ 53.17
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-[[3-bromo-5-methoxy-4-(pyridin-3-ylmethoxy)phenyl]methyl]propan-1-amine;hydrochloride
CID 2994076
N'-[[3-bromo-5-methoxy-4-(pyridin-3-ylmethoxy)phenyl]methyl]-N-methylpropane-1,3-diamine
CID 2988909
N-[[3-bromo-5-methoxy-4-(pyridin-3-ylmethoxy)phenyl]methyl]-N',N'-dimethylethane-1,2-diamine
CID 4724520
1-[2-[[3-bromo-5-methoxy-4-(pyridin-3-ylmethoxy)phenyl]methylamino]ethylamino]propan-2-ol
CID 4724516
3-[[2-bromo-4-(bromomethyl)-6-methoxyphenoxy]methyl]pyridine
CID 43622762
N-[[3-bromo-5-methoxy-4-(pyridin-3-ylmethoxy)phenyl]methyl]-1-(furan-2-yl)methanamine;hydrochloride
CID 6462040
N-[[3-bromo-4-[(2-fluorophenyl)methoxy]-5-methoxyphenyl]methyl]-2-methoxyethanamine
CID 4720764
N-[[3-bromo-4-(2,3-dihydro-1,4-benzodioxin-6-ylmethoxy)-5-methoxyphenyl]methyl]-1-pyridin-3-ylmethanamine
CID 17057354
N-[[3-bromo-5-methoxy-4-(pyridin-3-ylmethoxy)phenyl]methyl]-N'-(2-chloro-4-nitrophenyl)ethane-1,2-diamine;hydrochloride
CID 17333022
2-[2-bromo-6-methoxy-4-[(2-methoxyethylamino)methyl]phenoxy]ethanol
CID 55218721
N-[(3-bromo-5-methoxy-4-phenylmethoxyphenyl)methyl]-3-pyridin-2-yloxypropan-1-amine
CID 66526438
N-[[3-chloro-5-methoxy-4-(pyridin-3-ylmethoxy)phenyl]methyl]butan-1-amine;dihydrochloride
CID 17055928

Frequently Asked Questions

What is the IUPAC name of N-[[3-bromo-5-methoxy-4-(pyridin-3-ylmethoxy)phenyl]methyl]-2-methoxyethanamine?
The IUPAC name of N-[[3-bromo-5-methoxy-4-(pyridin-3-ylmethoxy)phenyl]methyl]-2-methoxyethanamine (CID 4724528) is N-[[3-bromo-5-methoxy-4-(pyridin-3-ylmethoxy)phenyl]methyl]-2-methoxyethanamine.
What is the SMILES notation for N-[[3-bromo-5-methoxy-4-(pyridin-3-ylmethoxy)phenyl]methyl]-2-methoxyethanamine?
The canonical SMILES for N-[[3-bromo-5-methoxy-4-(pyridin-3-ylmethoxy)phenyl]methyl]-2-methoxyethanamine is COCCNCc1cc(Br)c(OCc2cccnc2)c(OC)c1.
What is the InChIKey of N-[[3-bromo-5-methoxy-4-(pyridin-3-ylmethoxy)phenyl]methyl]-2-methoxyethanamine?
The InChIKey is YCHSCNUMMADXEJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21BrN2O3/c1-21-7-6-20-11-14-8-15(18)17(16(9-14)22-2)23-12-13-4-3-5-19-10-13/h3-5,8-10,20H,6-7,11-12H2,1-2H3.
What are the key properties of N-[[3-bromo-5-methoxy-4-(pyridin-3-ylmethoxy)phenyl]methyl]-2-methoxyethanamine?
N-[[3-bromo-5-methoxy-4-(pyridin-3-ylmethoxy)phenyl]methyl]-2-methoxyethanamine has a molecular weight of 381.27 g/mol, XLogP of 3.17, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[3-bromo-5-methoxy-4-(pyridin-3-ylmethoxy)phenyl]methyl]-2-methoxyethanamine is sourced from PubChem (CID 4724528), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).