N-[(2-chloro-4-fluorophenyl)methyl]-5-methoxypentan-1-amine

C13H19ClFNO — CID 103792840

IUPACN-[(2-chloro-4-fluorophenyl)methyl]-5-methoxypentan-1-amine
SMILESCOCCCCCNCc1ccc(F)cc1Cl
InChIInChI=1S/C13H19ClFNO/c1-17-8-4-2-3-7-16-10-11-5-6-12(15)9-13(11)14/h5-6,9,16H,2-4,7-8,10H2,1H3
InChIKeyWCCKMGSUPPKKCP-UHFFFAOYSA-N
MW259.75 g/mol
LogP3.39
Rot. Bonds8

About N-[(2-chloro-4-fluorophenyl)methyl]-5-methoxypentan-1-amine

N-[(2-chloro-4-fluorophenyl)methyl]-5-methoxypentan-1-amine (PubChem CID 103792840) has the molecular formula C13H19ClFNO and a molecular weight of 259.75 g/mol. Its IUPAC name is N-[(2-chloro-4-fluorophenyl)methyl]-5-methoxypentan-1-amine.

Molecular Properties

Compound NameN-[(2-chloro-4-fluorophenyl)methyl]-5-methoxypentan-1-amine
PubChem CID103792840
Molecular FormulaC13H19ClFNO
Molecular Weight259.75 g/mol
Exact Mass259.11
IUPAC NameN-[(2-chloro-4-fluorophenyl)methyl]-5-methoxypentan-1-amine
SMILESCOCCCCCNCc1ccc(F)cc1Cl
InChIInChI=1S/C13H19ClFNO/c1-17-8-4-2-3-7-16-10-11-5-6-12(15)9-13(11)14/h5-6,9,16H,2-4,7-8,10H2,1H3
InChIKeyWCCKMGSUPPKKCP-UHFFFAOYSA-N
XLogP3.39
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500259.75
LogP ≤ 53.39
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-[(4-fluoro-2-methylphenyl)methyl]-4-methoxybutan-1-amine
CID 62134113
N-[(2-chloro-5-fluorophenyl)methyl]-4-(2-methoxyethoxy)butan-1-amine
CID 102615947
N-[(2-chloro-4-fluorophenyl)methyl]-7-methyloctan-1-amine
CID 103604958
methyl 4-[(2-chloro-4-fluorophenyl)methylamino]butanoate
CID 83321645
2-butoxy-N-[(2-chloro-4-fluorophenyl)methyl]ethanamine
CID 61170307
N-[(5-bromo-2-chlorophenyl)methyl]-4-methoxybutan-1-amine
CID 115732088
N-[[2-chloro-4-[(2-chloro-4-fluorophenyl)methoxy]-5-methoxyphenyl]methyl]heptan-1-amine
CID 66530056
methyl 2-[(2-chloro-4-fluorophenyl)methylamino]acetate
CID 28567058
N-[(2-chloro-4-fluorophenyl)methyl]-3-cyclopropylpropan-1-amine
CID 115732538
N-[2-(2,4-dichlorophenyl)ethyl]-4-methoxybutan-1-amine
CID 113436854
2-[2-[(2-chloro-4-fluorophenyl)methylamino]ethoxy]ethanol
CID 60689345
5-chloro-N-[(2-chloro-5-fluorophenyl)methyl]pentan-1-amine
CID 107319753

Frequently Asked Questions

What is the IUPAC name of N-[(2-chloro-4-fluorophenyl)methyl]-5-methoxypentan-1-amine?
The IUPAC name of N-[(2-chloro-4-fluorophenyl)methyl]-5-methoxypentan-1-amine (CID 103792840) is N-[(2-chloro-4-fluorophenyl)methyl]-5-methoxypentan-1-amine.
What is the SMILES notation for N-[(2-chloro-4-fluorophenyl)methyl]-5-methoxypentan-1-amine?
The canonical SMILES for N-[(2-chloro-4-fluorophenyl)methyl]-5-methoxypentan-1-amine is COCCCCCNCc1ccc(F)cc1Cl.
What is the InChIKey of N-[(2-chloro-4-fluorophenyl)methyl]-5-methoxypentan-1-amine?
The InChIKey is WCCKMGSUPPKKCP-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19ClFNO/c1-17-8-4-2-3-7-16-10-11-5-6-12(15)9-13(11)14/h5-6,9,16H,2-4,7-8,10H2,1H3.
What are the key properties of N-[(2-chloro-4-fluorophenyl)methyl]-5-methoxypentan-1-amine?
N-[(2-chloro-4-fluorophenyl)methyl]-5-methoxypentan-1-amine has a molecular weight of 259.75 g/mol, XLogP of 3.39, 8 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2-chloro-4-fluorophenyl)methyl]-5-methoxypentan-1-amine is sourced from PubChem (CID 103792840), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).