N-[(3-bromo-5-methoxy-4-phenylmethoxyphenyl)methyl]-3-pyridin-2-yloxypropan-1-amine

C23H25BrN2O3 — CID 66526438

IUPACN-[(3-bromo-5-methoxy-4-phenylmethoxyphenyl)methyl]-3-pyridin-2-yloxypropan-1-amine
SMILESCOc1cc(CNCCCOc2ccccn2)cc(Br)c1OCc1ccccc1
InChIInChI=1S/C23H25BrN2O3/c1-27-21-15-19(16-25-11-7-13-28-22-10-5-6-12-26-22)14-20(24)23(21)29-17-18-8-3-2-4-9-18/h2-6,8-10,12,14-15,25H,7,11,13,16-17H2,1H3
InChIKeyYBQHPACBHBSQFO-UHFFFAOYSA-N
MW457.37 g/mol
LogP4.99
Rot. Bonds11

About N-[(3-bromo-5-methoxy-4-phenylmethoxyphenyl)methyl]-3-pyridin-2-yloxypropan-1-amine

N-[(3-bromo-5-methoxy-4-phenylmethoxyphenyl)methyl]-3-pyridin-2-yloxypropan-1-amine (PubChem CID 66526438) has the molecular formula C23H25BrN2O3 and a molecular weight of 457.37 g/mol. Its IUPAC name is N-[(3-bromo-5-methoxy-4-phenylmethoxyphenyl)methyl]-3-pyridin-2-yloxypropan-1-amine.

Molecular Properties

Compound NameN-[(3-bromo-5-methoxy-4-phenylmethoxyphenyl)methyl]-3-pyridin-2-yloxypropan-1-amine
PubChem CID66526438
Molecular FormulaC23H25BrN2O3
Molecular Weight457.37 g/mol
Exact Mass456.10
IUPAC NameN-[(3-bromo-5-methoxy-4-phenylmethoxyphenyl)methyl]-3-pyridin-2-yloxypropan-1-amine
SMILESCOc1cc(CNCCCOc2ccccn2)cc(Br)c1OCc1ccccc1
InChIInChI=1S/C23H25BrN2O3/c1-27-21-15-19(16-25-11-7-13-28-22-10-5-6-12-26-22)14-20(24)23(21)29-17-18-8-3-2-4-9-18/h2-6,8-10,12,14-15,25H,7,11,13,16-17H2,1H3
InChIKeyYBQHPACBHBSQFO-UHFFFAOYSA-N
XLogP4.99
TPSA52.61 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500457.37
LogP ≤ 54.99
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-[(2-methylphenyl)methoxy]phenyl]methyl]-2-pyridin-2-yloxyethanamine
CID 66525914
3-pyridin-2-yloxy-N-[(3,4,5-trimethoxyphenyl)methyl]propan-1-amine
CID 66526320
N-[(3-chloro-4,5-dimethoxyphenyl)methyl]-3-pyridin-2-yloxypropan-1-amine
CID 66526310
N-[[3-chloro-5-methoxy-4-[(3-methylphenyl)methoxy]phenyl]methyl]-3-pyridin-2-yloxypropan-1-amine
CID 66526705
N-[(3-bromo-5-methoxy-4-phenylmethoxyphenyl)methyl]ethanamine
CID 4716491
N-[(3-bromo-5-methoxy-4-phenylmethoxyphenyl)methyl]-3-imidazol-1-ylpropan-1-amine
CID 17155330
N-[(3-bromo-5-methoxy-4-phenylmethoxyphenyl)methyl]-N',N'-diethylpropane-1,3-diamine;dihydrochloride
CID 17214953
N-[(3-bromo-5-methoxy-4-phenylmethoxyphenyl)methyl]-3-imidazol-1-ylpropan-1-amine;hydrochloride
CID 17155329
N-[[3-bromo-4-[(4-fluorophenyl)methoxy]-5-methoxyphenyl]methyl]-3-methoxypropan-1-amine
CID 17209307
N-[(3,5-dichloro-4-phenylmethoxyphenyl)methyl]-2-pyridin-2-yloxyethanamine
CID 66526021
N-[[3-bromo-5-ethoxy-4-[(2-fluorophenyl)methoxy]phenyl]methyl]-2-pyridin-2-yloxyethanamine
CID 66526110
N'-[[3-bromo-5-methoxy-4-(pyridin-3-ylmethoxy)phenyl]methyl]-N-methylpropane-1,3-diamine
CID 2988909

Frequently Asked Questions

What is the IUPAC name of N-[(3-bromo-5-methoxy-4-phenylmethoxyphenyl)methyl]-3-pyridin-2-yloxypropan-1-amine?
The IUPAC name of N-[(3-bromo-5-methoxy-4-phenylmethoxyphenyl)methyl]-3-pyridin-2-yloxypropan-1-amine (CID 66526438) is N-[(3-bromo-5-methoxy-4-phenylmethoxyphenyl)methyl]-3-pyridin-2-yloxypropan-1-amine.
What is the SMILES notation for N-[(3-bromo-5-methoxy-4-phenylmethoxyphenyl)methyl]-3-pyridin-2-yloxypropan-1-amine?
The canonical SMILES for N-[(3-bromo-5-methoxy-4-phenylmethoxyphenyl)methyl]-3-pyridin-2-yloxypropan-1-amine is COc1cc(CNCCCOc2ccccn2)cc(Br)c1OCc1ccccc1.
What is the InChIKey of N-[(3-bromo-5-methoxy-4-phenylmethoxyphenyl)methyl]-3-pyridin-2-yloxypropan-1-amine?
The InChIKey is YBQHPACBHBSQFO-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H25BrN2O3/c1-27-21-15-19(16-25-11-7-13-28-22-10-5-6-12-26-22)14-20(24)23(21)29-17-18-8-3-2-4-9-18/h2-6,8-10,12,14-15,25H,7,11,13,16-17H2,1H3.
What are the key properties of N-[(3-bromo-5-methoxy-4-phenylmethoxyphenyl)methyl]-3-pyridin-2-yloxypropan-1-amine?
N-[(3-bromo-5-methoxy-4-phenylmethoxyphenyl)methyl]-3-pyridin-2-yloxypropan-1-amine has a molecular weight of 457.37 g/mol, XLogP of 4.99, 11 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-phenylmethoxyphenyl)methyl]-3-pyridin-2-yloxypropan-1-amine is sourced from PubChem (CID 66526438), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).