N-[[3-chloro-5-methoxy-4-[(3-methylphenyl)methoxy]phenyl]methyl]-3-pyridin-2-yloxypropan-1-amine

C24H27ClN2O3 — CID 66526705

IUPACN-[[3-chloro-5-methoxy-4-[(3-methylphenyl)methoxy]phenyl]methyl]-3-pyridin-2-yloxypropan-1-amine
SMILESCOc1cc(CNCCCOc2ccccn2)cc(Cl)c1OCc1cccc(C)c1
InChIInChI=1S/C24H27ClN2O3/c1-18-7-5-8-19(13-18)17-30-24-21(25)14-20(15-22(24)28-2)16-26-10-6-12-29-23-9-3-4-11-27-23/h3-5,7-9,11,13-15,26H,6,10,12,16-17H2,1-2H3
InChIKeyPLLNNKLALJRBHV-UHFFFAOYSA-N
MW426.94 g/mol
LogP5.19
Rot. Bonds11

About N-[[3-chloro-5-methoxy-4-[(3-methylphenyl)methoxy]phenyl]methyl]-3-pyridin-2-yloxypropan-1-amine

N-[[3-chloro-5-methoxy-4-[(3-methylphenyl)methoxy]phenyl]methyl]-3-pyridin-2-yloxypropan-1-amine (PubChem CID 66526705) has the molecular formula C24H27ClN2O3 and a molecular weight of 426.94 g/mol. Its IUPAC name is N-[[3-chloro-5-methoxy-4-[(3-methylphenyl)methoxy]phenyl]methyl]-3-pyridin-2-yloxypropan-1-amine.

Molecular Properties

Compound NameN-[[3-chloro-5-methoxy-4-[(3-methylphenyl)methoxy]phenyl]methyl]-3-pyridin-2-yloxypropan-1-amine
PubChem CID66526705
Molecular FormulaC24H27ClN2O3
Molecular Weight426.94 g/mol
Exact Mass426.17
IUPAC NameN-[[3-chloro-5-methoxy-4-[(3-methylphenyl)methoxy]phenyl]methyl]-3-pyridin-2-yloxypropan-1-amine
SMILESCOc1cc(CNCCCOc2ccccn2)cc(Cl)c1OCc1cccc(C)c1
InChIInChI=1S/C24H27ClN2O3/c1-18-7-5-8-19(13-18)17-30-24-21(25)14-20(15-22(24)28-2)16-26-10-6-12-29-23-9-3-4-11-27-23/h3-5,7-9,11,13-15,26H,6,10,12,16-17H2,1-2H3
InChIKeyPLLNNKLALJRBHV-UHFFFAOYSA-N
XLogP5.19
TPSA52.61 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500426.94
LogP ≤ 55.19
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-chloro-4,5-dimethoxyphenyl)methyl]-3-pyridin-2-yloxypropan-1-amine
CID 66526310
3-pyridin-2-yloxy-N-[(3,4,5-trimethoxyphenyl)methyl]propan-1-amine
CID 66526320
N-[[3-chloro-4-[(2-fluorophenyl)methoxy]-5-methoxyphenyl]methyl]-2-pyridin-2-yloxyethanamine
CID 66526025
N-[(3-bromo-5-methoxy-4-phenylmethoxyphenyl)methyl]-3-pyridin-2-yloxypropan-1-amine
CID 66526438
N-[(3,5-dichloro-4-phenylmethoxyphenyl)methyl]-2-pyridin-2-yloxyethanamine
CID 66526021
2-[2-chloro-6-methoxy-4-[(2-pyridin-2-yloxyethylamino)methyl]phenoxy]-N-(4-methylphenyl)acetamide
CID 66525885
N-[(3-chloro-4,5-diethoxyphenyl)methyl]-2-pyridin-2-yloxyethanamine
CID 66526093
N-[[3-chloro-4-[(2-chloro-6-fluorophenyl)methoxy]-5-ethoxyphenyl]methyl]-3-pyridin-2-yloxypropan-1-amine
CID 66526688
2-(1H-benzimidazol-2-yl)-N-[[3-chloro-5-methoxy-4-[(3-methylphenyl)methoxy]phenyl]methyl]ethanamine
CID 66527386
(2R)-N-[[3-chloro-5-methoxy-4-[(3-methylphenyl)methoxy]phenyl]methyl]butan-2-amine
CID 51995336
N-[(3-chloro-5-methoxy-4-phenylmethoxyphenyl)methyl]heptan-1-amine
CID 4716931
N'-[(3-chloro-5-methoxy-4-phenylmethoxyphenyl)methyl]-N-ethylpropane-1,3-diamine;dihydrochloride
CID 17215535

Frequently Asked Questions

What is the IUPAC name of N-[[3-chloro-5-methoxy-4-[(3-methylphenyl)methoxy]phenyl]methyl]-3-pyridin-2-yloxypropan-1-amine?
The IUPAC name of N-[[3-chloro-5-methoxy-4-[(3-methylphenyl)methoxy]phenyl]methyl]-3-pyridin-2-yloxypropan-1-amine (CID 66526705) is N-[[3-chloro-5-methoxy-4-[(3-methylphenyl)methoxy]phenyl]methyl]-3-pyridin-2-yloxypropan-1-amine.
What is the SMILES notation for N-[[3-chloro-5-methoxy-4-[(3-methylphenyl)methoxy]phenyl]methyl]-3-pyridin-2-yloxypropan-1-amine?
The canonical SMILES for N-[[3-chloro-5-methoxy-4-[(3-methylphenyl)methoxy]phenyl]methyl]-3-pyridin-2-yloxypropan-1-amine is COc1cc(CNCCCOc2ccccn2)cc(Cl)c1OCc1cccc(C)c1.
What is the InChIKey of N-[[3-chloro-5-methoxy-4-[(3-methylphenyl)methoxy]phenyl]methyl]-3-pyridin-2-yloxypropan-1-amine?
The InChIKey is PLLNNKLALJRBHV-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H27ClN2O3/c1-18-7-5-8-19(13-18)17-30-24-21(25)14-20(15-22(24)28-2)16-26-10-6-12-29-23-9-3-4-11-27-23/h3-5,7-9,11,13-15,26H,6,10,12,16-17H2,1-2H3.
What are the key properties of N-[[3-chloro-5-methoxy-4-[(3-methylphenyl)methoxy]phenyl]methyl]-3-pyridin-2-yloxypropan-1-amine?
N-[[3-chloro-5-methoxy-4-[(3-methylphenyl)methoxy]phenyl]methyl]-3-pyridin-2-yloxypropan-1-amine has a molecular weight of 426.94 g/mol, XLogP of 5.19, 11 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[3-chloro-5-methoxy-4-[(3-methylphenyl)methoxy]phenyl]methyl]-3-pyridin-2-yloxypropan-1-amine is sourced from PubChem (CID 66526705), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).