N-[(2-chloro-3-fluorophenyl)methyl]-2-(3-methylphenoxy)ethanamine

C16H17ClFNO — CID 115982826

IUPACN-[(2-chloro-3-fluorophenyl)methyl]-2-(3-methylphenoxy)ethanamine
SMILESCc1cccc(OCCNCc2cccc(F)c2Cl)c1
InChIInChI=1S/C16H17ClFNO/c1-12-4-2-6-14(10-12)20-9-8-19-11-13-5-3-7-15(18)16(13)17/h2-7,10,19H,8-9,11H2,1H3
InChIKeyKNZAZGXZXMHGQU-UHFFFAOYSA-N
MW293.77 g/mol
LogP3.96
Rot. Bonds6

About N-[(2-chloro-3-fluorophenyl)methyl]-2-(3-methylphenoxy)ethanamine

N-[(2-chloro-3-fluorophenyl)methyl]-2-(3-methylphenoxy)ethanamine (PubChem CID 115982826) has the molecular formula C16H17ClFNO and a molecular weight of 293.77 g/mol. Its IUPAC name is N-[(2-chloro-3-fluorophenyl)methyl]-2-(3-methylphenoxy)ethanamine.

Molecular Properties

Compound NameN-[(2-chloro-3-fluorophenyl)methyl]-2-(3-methylphenoxy)ethanamine
PubChem CID115982826
Molecular FormulaC16H17ClFNO
Molecular Weight293.77 g/mol
Exact Mass293.10
IUPAC NameN-[(2-chloro-3-fluorophenyl)methyl]-2-(3-methylphenoxy)ethanamine
SMILESCc1cccc(OCCNCc2cccc(F)c2Cl)c1
InChIInChI=1S/C16H17ClFNO/c1-12-4-2-6-14(10-12)20-9-8-19-11-13-5-3-7-15(18)16(13)17/h2-7,10,19H,8-9,11H2,1H3
InChIKeyKNZAZGXZXMHGQU-UHFFFAOYSA-N
XLogP3.96
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.77
LogP ≤ 53.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

N-[(2-chloro-5-fluorophenyl)methyl]-2-(3-methylphenoxy)ethanamine
CID 102615600
N-[(2-fluorophenyl)methyl]-4-(3-methylphenoxy)butan-1-amine
CID 82097799
N-[(2-bromo-5-chlorophenyl)methyl]-2-(3-methylphenoxy)ethanamine
CID 66160166
N-[(5-bromo-2-fluorophenyl)methyl]-2-(3-methylphenoxy)ethanamine
CID 60659093
N-[(2-chloro-3-fluorophenyl)methyl]-2-(3-methylphenyl)ethanamine
CID 112652010
2,6-difluoro-4-[[2-(3-methylphenoxy)ethylamino]methyl]phenol
CID 79831957
N-[(3-chloro-4-methylphenyl)methyl]-2-(3-methylphenoxy)ethanamine
CID 106816722
N'-[(2-chloro-3-fluorophenyl)methyl]-N-(2-methoxyethyl)propane-1,3-diamine
CID 113410553
N-[(2-methoxyphenyl)methyl]-3-(3-methylphenoxy)propan-1-amine
CID 82097699
N-[(2-chloro-3-fluorophenyl)methyl]-3-propoxypropan-1-amine
CID 112652222
2-(3-fluorophenoxy)-N-[(3-methylphenyl)methyl]ethanamine
CID 39360189
N-[(5-chloro-1,3-thiazol-2-yl)methyl]-2-(3-methylphenoxy)ethanamine
CID 104878449

Frequently Asked Questions

What is the IUPAC name of N-[(2-chloro-3-fluorophenyl)methyl]-2-(3-methylphenoxy)ethanamine?
The IUPAC name of N-[(2-chloro-3-fluorophenyl)methyl]-2-(3-methylphenoxy)ethanamine (CID 115982826) is N-[(2-chloro-3-fluorophenyl)methyl]-2-(3-methylphenoxy)ethanamine.
What is the SMILES notation for N-[(2-chloro-3-fluorophenyl)methyl]-2-(3-methylphenoxy)ethanamine?
The canonical SMILES for N-[(2-chloro-3-fluorophenyl)methyl]-2-(3-methylphenoxy)ethanamine is Cc1cccc(OCCNCc2cccc(F)c2Cl)c1.
What is the InChIKey of N-[(2-chloro-3-fluorophenyl)methyl]-2-(3-methylphenoxy)ethanamine?
The InChIKey is KNZAZGXZXMHGQU-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17ClFNO/c1-12-4-2-6-14(10-12)20-9-8-19-11-13-5-3-7-15(18)16(13)17/h2-7,10,19H,8-9,11H2,1H3.
What are the key properties of N-[(2-chloro-3-fluorophenyl)methyl]-2-(3-methylphenoxy)ethanamine?
N-[(2-chloro-3-fluorophenyl)methyl]-2-(3-methylphenoxy)ethanamine has a molecular weight of 293.77 g/mol, XLogP of 3.96, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2-chloro-3-fluorophenyl)methyl]-2-(3-methylphenoxy)ethanamine is sourced from PubChem (CID 115982826), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).