N-[(2-chloro-5-fluorophenyl)methyl]-2-(3-methylphenoxy)ethanamine

C16H17ClFNO — CID 102615600

IUPACN-[(2-chloro-5-fluorophenyl)methyl]-2-(3-methylphenoxy)ethanamine
SMILESCc1cccc(OCCNCc2cc(F)ccc2Cl)c1
InChIInChI=1S/C16H17ClFNO/c1-12-3-2-4-15(9-12)20-8-7-19-11-13-10-14(18)5-6-16(13)17/h2-6,9-10,19H,7-8,11H2,1H3
InChIKeyQHGONDFITCYBNW-UHFFFAOYSA-N
MW293.77 g/mol
LogP3.96
Rot. Bonds6

About N-[(2-chloro-5-fluorophenyl)methyl]-2-(3-methylphenoxy)ethanamine

N-[(2-chloro-5-fluorophenyl)methyl]-2-(3-methylphenoxy)ethanamine (PubChem CID 102615600) has the molecular formula C16H17ClFNO and a molecular weight of 293.77 g/mol. Its IUPAC name is N-[(2-chloro-5-fluorophenyl)methyl]-2-(3-methylphenoxy)ethanamine.

Molecular Properties

Compound NameN-[(2-chloro-5-fluorophenyl)methyl]-2-(3-methylphenoxy)ethanamine
PubChem CID102615600
Molecular FormulaC16H17ClFNO
Molecular Weight293.77 g/mol
Exact Mass293.10
IUPAC NameN-[(2-chloro-5-fluorophenyl)methyl]-2-(3-methylphenoxy)ethanamine
SMILESCc1cccc(OCCNCc2cc(F)ccc2Cl)c1
InChIInChI=1S/C16H17ClFNO/c1-12-3-2-4-15(9-12)20-8-7-19-11-13-10-14(18)5-6-16(13)17/h2-6,9-10,19H,7-8,11H2,1H3
InChIKeyQHGONDFITCYBNW-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-3-fluorophenyl)methyl]-2-(3-methylphenoxy)ethanamine
CID 115982826
2-(3-fluorophenoxy)-N-[(3-methylphenyl)methyl]ethanamine
CID 39360189
N-[(3-chloro-4-methylphenyl)methyl]-2-(3-methylphenoxy)ethanamine
CID 106816722
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-methoxyphenyl)methyl]-3-(3-methylphenoxy)propan-1-amine
CID 82097699
N-[(2-chloro-5-fluorophenyl)methyl]-3-ethoxypropan-1-amine
CID 102615423
N-[(2-fluorophenyl)methyl]-4-(3-methylphenoxy)butan-1-amine
CID 82097799
2,6-difluoro-4-[[2-(3-methylphenoxy)ethylamino]methyl]phenol
CID 79831957
1-[(2-chlorophenyl)methyl]-3-[2-(3-methylphenoxy)ethyl]urea
CID 112969922
N-[(5-chloro-1,3-thiazol-2-yl)methyl]-2-(3-methylphenoxy)ethanamine
CID 104878449
3-(2-chloroethoxy)-N-[(2-chloro-5-fluorophenyl)methyl]propan-1-amine
CID 106306235

Frequently Asked Questions

What is the IUPAC name of N-[(2-chloro-5-fluorophenyl)methyl]-2-(3-methylphenoxy)ethanamine?
The IUPAC name of N-[(2-chloro-5-fluorophenyl)methyl]-2-(3-methylphenoxy)ethanamine (CID 102615600) is N-[(2-chloro-5-fluorophenyl)methyl]-2-(3-methylphenoxy)ethanamine.
What is the SMILES notation for N-[(2-chloro-5-fluorophenyl)methyl]-2-(3-methylphenoxy)ethanamine?
The canonical SMILES for N-[(2-chloro-5-fluorophenyl)methyl]-2-(3-methylphenoxy)ethanamine is Cc1cccc(OCCNCc2cc(F)ccc2Cl)c1.
What is the InChIKey of N-[(2-chloro-5-fluorophenyl)methyl]-2-(3-methylphenoxy)ethanamine?
The InChIKey is QHGONDFITCYBNW-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17ClFNO/c1-12-3-2-4-15(9-12)20-8-7-19-11-13-10-14(18)5-6-16(13)17/h2-6,9-10,19H,7-8,11H2,1H3.
What are the key properties of N-[(2-chloro-5-fluorophenyl)methyl]-2-(3-methylphenoxy)ethanamine?
N-[(2-chloro-5-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-5-fluorophenyl)methyl]-2-(3-methylphenoxy)ethanamine is sourced from PubChem (CID 102615600), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).