N-[(3-chloro-4,5-dimethoxyphenyl)methyl]-3-pyridin-2-yloxypropan-1-amine

C17H21ClN2O3 — CID 66526310

IUPACN-[(3-chloro-4,5-dimethoxyphenyl)methyl]-3-pyridin-2-yloxypropan-1-amine
SMILESCOc1cc(CNCCCOc2ccccn2)cc(Cl)c1OC
InChIInChI=1S/C17H21ClN2O3/c1-21-15-11-13(10-14(18)17(15)22-2)12-19-7-5-9-23-16-6-3-4-8-20-16/h3-4,6,8,10-11,19H,5,7,9,12H2,1-2H3
InChIKeyWVFLKXDRJHUWOS-UHFFFAOYSA-N
MW336.82 g/mol
LogP3.31
Rot. Bonds9

About N-[(3-chloro-4,5-dimethoxyphenyl)methyl]-3-pyridin-2-yloxypropan-1-amine

N-[(3-chloro-4,5-dimethoxyphenyl)methyl]-3-pyridin-2-yloxypropan-1-amine (PubChem CID 66526310) has the molecular formula C17H21ClN2O3 and a molecular weight of 336.82 g/mol. Its IUPAC name is N-[(3-chloro-4,5-dimethoxyphenyl)methyl]-3-pyridin-2-yloxypropan-1-amine.

Molecular Properties

Compound NameN-[(3-chloro-4,5-dimethoxyphenyl)methyl]-3-pyridin-2-yloxypropan-1-amine
PubChem CID66526310
Molecular FormulaC17H21ClN2O3
Molecular Weight336.82 g/mol
Exact Mass336.12
IUPAC NameN-[(3-chloro-4,5-dimethoxyphenyl)methyl]-3-pyridin-2-yloxypropan-1-amine
SMILESCOc1cc(CNCCCOc2ccccn2)cc(Cl)c1OC
InChIInChI=1S/C17H21ClN2O3/c1-21-15-11-13(10-14(18)17(15)22-2)12-19-7-5-9-23-16-6-3-4-8-20-16/h3-4,6,8,10-11,19H,5,7,9,12H2,1-2H3
InChIKeyWVFLKXDRJHUWOS-UHFFFAOYSA-N
XLogP3.31
TPSA52.61 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.82
LogP ≤ 53.31
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

3-pyridin-2-yloxy-N-[(3,4,5-trimethoxyphenyl)methyl]propan-1-amine
CID 66526320
N-[[3-chloro-5-methoxy-4-[(3-methylphenyl)methoxy]phenyl]methyl]-3-pyridin-2-yloxypropan-1-amine
CID 66526705
N-[[3-chloro-4-[(2-fluorophenyl)methoxy]-5-methoxyphenyl]methyl]-2-pyridin-2-yloxyethanamine
CID 66526025
N-[(3-chloro-4,5-diethoxyphenyl)methyl]-2-pyridin-2-yloxyethanamine
CID 66526093
N-[(3,4-dichlorophenyl)methyl]-3-pyridin-2-yloxypropan-1-amine
CID 51051733
N-[(3-bromo-5-methoxy-4-phenylmethoxyphenyl)methyl]-3-pyridin-2-yloxypropan-1-amine
CID 66526438
2-[2-chloro-6-methoxy-4-[(2-pyridin-2-yloxyethylamino)methyl]phenoxy]-N-(4-methylphenyl)acetamide
CID 66525885
N-[(3,5-dichloro-4-phenylmethoxyphenyl)methyl]-2-pyridin-2-yloxyethanamine
CID 66526021
N-[(5-chloro-2-methoxyphenyl)methyl]-3-pyridin-2-yloxypropan-1-amine
CID 66526415
N-[[3-chloro-4-[(2-chloro-6-fluorophenyl)methoxy]-5-ethoxyphenyl]methyl]-3-pyridin-2-yloxypropan-1-amine
CID 66526688
N-[(3-chloro-4,5-dimethoxyphenyl)methyl]-N',N'-dimethylpropane-1,3-diamine
CID 4718954
N-[[3-chloro-4-[(2,4-dichlorophenyl)methoxy]-5-ethoxyphenyl]methyl]-2-pyridin-2-yloxyethanamine
CID 66526136

Frequently Asked Questions

What is the IUPAC name of N-[(3-chloro-4,5-dimethoxyphenyl)methyl]-3-pyridin-2-yloxypropan-1-amine?
The IUPAC name of N-[(3-chloro-4,5-dimethoxyphenyl)methyl]-3-pyridin-2-yloxypropan-1-amine (CID 66526310) is N-[(3-chloro-4,5-dimethoxyphenyl)methyl]-3-pyridin-2-yloxypropan-1-amine.
What is the SMILES notation for N-[(3-chloro-4,5-dimethoxyphenyl)methyl]-3-pyridin-2-yloxypropan-1-amine?
The canonical SMILES for N-[(3-chloro-4,5-dimethoxyphenyl)methyl]-3-pyridin-2-yloxypropan-1-amine is COc1cc(CNCCCOc2ccccn2)cc(Cl)c1OC.
What is the InChIKey of N-[(3-chloro-4,5-dimethoxyphenyl)methyl]-3-pyridin-2-yloxypropan-1-amine?
The InChIKey is WVFLKXDRJHUWOS-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21ClN2O3/c1-21-15-11-13(10-14(18)17(15)22-2)12-19-7-5-9-23-16-6-3-4-8-20-16/h3-4,6,8,10-11,19H,5,7,9,12H2,1-2H3.
What are the key properties of N-[(3-chloro-4,5-dimethoxyphenyl)methyl]-3-pyridin-2-yloxypropan-1-amine?
N-[(3-chloro-4,5-dimethoxyphenyl)methyl]-3-pyridin-2-yloxypropan-1-amine has a molecular weight of 336.82 g/mol, XLogP of 3.31, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3-chloro-4,5-dimethoxyphenyl)methyl]-3-pyridin-2-yloxypropan-1-amine is sourced from PubChem (CID 66526310), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).