N-[[3-bromo-5-methoxy-4-(pyridin-3-ylmethoxy)phenyl]methyl]propan-1-amine;hydrochloride

C17H22BrClN2O2 — CID 2994076

IUPACN-[[3-bromo-5-methoxy-4-(pyridin-3-ylmethoxy)phenyl]methyl]propan-1-amine;hydrochloride
SMILESCCCNCc1cc(Br)c(OCc2cccnc2)c(OC)c1.Cl
InChIInChI=1S/C17H21BrN2O2.ClH/c1-3-6-19-11-14-8-15(18)17(16(9-14)21-2)22-12-13-5-4-7-20-10-13;/h4-5,7-10,19H,3,6,11-12H2,1-2H3;1H
InChIKeyCABBYCMVAYIGKU-UHFFFAOYSA-N
MW401.73 g/mol
LogP4.35
Rot. Bonds8

About N-[[3-bromo-5-methoxy-4-(pyridin-3-ylmethoxy)phenyl]methyl]propan-1-amine;hydrochloride

N-[[3-bromo-5-methoxy-4-(pyridin-3-ylmethoxy)phenyl]methyl]propan-1-amine;hydrochloride (PubChem CID 2994076) has the molecular formula C17H22BrClN2O2 and a molecular weight of 401.73 g/mol. Its IUPAC name is N-[[3-bromo-5-methoxy-4-(pyridin-3-ylmethoxy)phenyl]methyl]propan-1-amine;hydrochloride.

Molecular Properties

Compound NameN-[[3-bromo-5-methoxy-4-(pyridin-3-ylmethoxy)phenyl]methyl]propan-1-amine;hydrochloride
PubChem CID2994076
Molecular FormulaC17H22BrClN2O2
Molecular Weight401.73 g/mol
Exact Mass400.06
IUPAC NameN-[[3-bromo-5-methoxy-4-(pyridin-3-ylmethoxy)phenyl]methyl]propan-1-amine;hydrochloride
SMILESCCCNCc1cc(Br)c(OCc2cccnc2)c(OC)c1.Cl
InChIInChI=1S/C17H21BrN2O2.ClH/c1-3-6-19-11-14-8-15(18)17(16(9-14)21-2)22-12-13-5-4-7-20-10-13;/h4-5,7-10,19H,3,6,11-12H2,1-2H3;1H
InChIKeyCABBYCMVAYIGKU-UHFFFAOYSA-N
XLogP4.35
TPSA43.38 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.73
LogP ≤ 54.35
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-[[3-bromo-5-methoxy-4-(pyridin-3-ylmethoxy)phenyl]methyl]-2-methoxyethanamine
CID 4724528
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-chloro-5-methoxy-4-(pyridin-3-ylmethoxy)phenyl]methyl]butan-1-amine;dihydrochloride
CID 17055928
N-[[3-bromo-5-methoxy-4-(pyridin-3-ylmethoxy)phenyl]methyl]-N'-(2-chloro-4-nitrophenyl)ethane-1,2-diamine;hydrochloride
CID 17333022
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-ethoxy-4-methoxyphenyl)methyl]-1-pyridin-3-ylmethanamine
CID 4717383
N-[[3-bromo-4-[(4-chlorophenyl)methoxy]-5-ethoxyphenyl]methyl]-1-pyridin-3-ylmethanamine;hydrochloride
CID 17289288
N-[[3-bromo-5-methoxy-4-(thiophen-2-ylmethoxy)phenyl]methyl]propan-1-amine
CID 60887543

Frequently Asked Questions

What is the IUPAC name of N-[[3-bromo-5-methoxy-4-(pyridin-3-ylmethoxy)phenyl]methyl]propan-1-amine;hydrochloride?
The IUPAC name of N-[[3-bromo-5-methoxy-4-(pyridin-3-ylmethoxy)phenyl]methyl]propan-1-amine;hydrochloride (CID 2994076) is N-[[3-bromo-5-methoxy-4-(pyridin-3-ylmethoxy)phenyl]methyl]propan-1-amine;hydrochloride.
What is the SMILES notation for N-[[3-bromo-5-methoxy-4-(pyridin-3-ylmethoxy)phenyl]methyl]propan-1-amine;hydrochloride?
The canonical SMILES for N-[[3-bromo-5-methoxy-4-(pyridin-3-ylmethoxy)phenyl]methyl]propan-1-amine;hydrochloride is CCCNCc1cc(Br)c(OCc2cccnc2)c(OC)c1.Cl.
What is the InChIKey of N-[[3-bromo-5-methoxy-4-(pyridin-3-ylmethoxy)phenyl]methyl]propan-1-amine;hydrochloride?
The InChIKey is CABBYCMVAYIGKU-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21BrN2O2.ClH/c1-3-6-19-11-14-8-15(18)17(16(9-14)21-2)22-12-13-5-4-7-20-10-13;/h4-5,7-10,19H,3,6,11-12H2,1-2H3;1H.
What are the key properties of N-[[3-bromo-5-methoxy-4-(pyridin-3-ylmethoxy)phenyl]methyl]propan-1-amine;hydrochloride?
N-[[3-bromo-5-methoxy-4-(pyridin-3-ylmethoxy)phenyl]methyl]propan-1-amine;hydrochloride has a molecular weight of 401.73 g/mol, XLogP of 4.35, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[3-bromo-5-methoxy-4-(pyridin-3-ylmethoxy)phenyl]methyl]propan-1-amine;hydrochloride is sourced from PubChem (CID 2994076), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).