N-[(3-chloro-4-methoxyphenyl)methyl]-2-phenoxyethanamine

C16H18ClNO2 — CID 65021766

IUPACN-[(3-chloro-4-methoxyphenyl)methyl]-2-phenoxyethanamine
SMILESCOc1ccc(CNCCOc2ccccc2)cc1Cl
InChIInChI=1S/C16H18ClNO2/c1-19-16-8-7-13(11-15(16)17)12-18-9-10-20-14-5-3-2-4-6-14/h2-8,11,18H,9-10,12H2,1H3
InChIKeyKRCAFNLLVFWRTG-UHFFFAOYSA-N
MW291.78 g/mol
LogP3.52
Rot. Bonds7

About N-[(3-chloro-4-methoxyphenyl)methyl]-2-phenoxyethanamine

N-[(3-chloro-4-methoxyphenyl)methyl]-2-phenoxyethanamine (PubChem CID 65021766) has the molecular formula C16H18ClNO2 and a molecular weight of 291.78 g/mol. Its IUPAC name is N-[(3-chloro-4-methoxyphenyl)methyl]-2-phenoxyethanamine.

Molecular Properties

Compound NameN-[(3-chloro-4-methoxyphenyl)methyl]-2-phenoxyethanamine
PubChem CID65021766
Molecular FormulaC16H18ClNO2
Molecular Weight291.78 g/mol
Exact Mass291.10
IUPAC NameN-[(3-chloro-4-methoxyphenyl)methyl]-2-phenoxyethanamine
SMILESCOc1ccc(CNCCOc2ccccc2)cc1Cl
InChIInChI=1S/C16H18ClNO2/c1-19-16-8-7-13(11-15(16)17)12-18-9-10-20-14-5-3-2-4-6-14/h2-8,11,18H,9-10,12H2,1H3
InChIKeyKRCAFNLLVFWRTG-UHFFFAOYSA-N
XLogP3.52
TPSA30.49 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.78
LogP ≤ 53.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

N-[(3-chloro-4-methoxyphenyl)methyl]-3-phenoxypropan-1-amine
CID 65021861
N-[(3-chloro-4-methoxyphenyl)methyl]-2-methoxyethanamine;hydrochloride
CID 132843684
N-[(3-chloro-4-methoxyphenyl)methyl]-2-phenylsulfanylethanamine
CID 65021993
2-methoxy-4-[(2-phenoxyethylamino)methyl]benzonitrile
CID 106787317
N-[(3-chloro-4-methoxyphenyl)methyl]-1-(3-methoxyphenyl)methanamine
CID 65022037
2-[[4-methoxy-3-(2-phenoxyethoxy)phenyl]methylamino]ethanol
CID 92928810
N-[(3-chloro-4-methoxyphenyl)methyl]-3-phenylbutan-1-amine
CID 65021628
N-[(4-methoxy-3-nitrophenyl)methyl]-3-phenoxypropan-1-amine
CID 119126588
1-[3-chloro-4-(3-phenoxypropoxy)phenyl]-N-methylmethanamine
CID 62936941
[(3-chloro-4-methoxyphenyl)methylamino]methanethiol
CID 115227883
[(3-chloro-4-methoxyphenyl)methylamino]methanol
CID 115228943
N-[[3-chloro-4-(methoxymethoxy)phenyl]methyl]-2-methoxyethanamine
CID 65365160

Frequently Asked Questions

What is the IUPAC name of N-[(3-chloro-4-methoxyphenyl)methyl]-2-phenoxyethanamine?
The IUPAC name of N-[(3-chloro-4-methoxyphenyl)methyl]-2-phenoxyethanamine (CID 65021766) is N-[(3-chloro-4-methoxyphenyl)methyl]-2-phenoxyethanamine.
What is the SMILES notation for N-[(3-chloro-4-methoxyphenyl)methyl]-2-phenoxyethanamine?
The canonical SMILES for N-[(3-chloro-4-methoxyphenyl)methyl]-2-phenoxyethanamine is COc1ccc(CNCCOc2ccccc2)cc1Cl.
What is the InChIKey of N-[(3-chloro-4-methoxyphenyl)methyl]-2-phenoxyethanamine?
The InChIKey is KRCAFNLLVFWRTG-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18ClNO2/c1-19-16-8-7-13(11-15(16)17)12-18-9-10-20-14-5-3-2-4-6-14/h2-8,11,18H,9-10,12H2,1H3.
What are the key properties of N-[(3-chloro-4-methoxyphenyl)methyl]-2-phenoxyethanamine?
N-[(3-chloro-4-methoxyphenyl)methyl]-2-phenoxyethanamine has a molecular weight of 291.78 g/mol, XLogP of 3.52, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3-chloro-4-methoxyphenyl)methyl]-2-phenoxyethanamine is sourced from PubChem (CID 65021766), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).