4-chloro-N-[(3-fluoro-4-methoxyphenyl)methyl]pentan-1-amine

C13H19ClFNO — CID 106121926

IUPAC4-chloro-N-[(3-fluoro-4-methoxyphenyl)methyl]pentan-1-amine
SMILESCOc1ccc(CNCCCC(C)Cl)cc1F
InChIInChI=1S/C13H19ClFNO/c1-10(14)4-3-7-16-9-11-5-6-13(17-2)12(15)8-11/h5-6,8,10,16H,3-4,7,9H2,1-2H3
InChIKeyOIIHTRCRFYZEEH-UHFFFAOYSA-N
MW259.75 g/mol
LogP3.33
Rot. Bonds7

About 4-chloro-N-[(3-fluoro-4-methoxyphenyl)methyl]pentan-1-amine

4-chloro-N-[(3-fluoro-4-methoxyphenyl)methyl]pentan-1-amine (PubChem CID 106121926) has the molecular formula C13H19ClFNO and a molecular weight of 259.75 g/mol. Its IUPAC name is 4-chloro-N-[(3-fluoro-4-methoxyphenyl)methyl]pentan-1-amine.

Molecular Properties

Compound Name4-chloro-N-[(3-fluoro-4-methoxyphenyl)methyl]pentan-1-amine
PubChem CID106121926
Molecular FormulaC13H19ClFNO
Molecular Weight259.75 g/mol
Exact Mass259.11
IUPAC Name4-chloro-N-[(3-fluoro-4-methoxyphenyl)methyl]pentan-1-amine
SMILESCOc1ccc(CNCCCC(C)Cl)cc1F
InChIInChI=1S/C13H19ClFNO/c1-10(14)4-3-7-16-9-11-5-6-13(17-2)12(15)8-11/h5-6,8,10,16H,3-4,7,9H2,1-2H3
InChIKeyOIIHTRCRFYZEEH-UHFFFAOYSA-N
XLogP3.33
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500259.75
LogP ≤ 53.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

N-[(3-fluoro-4-methoxyphenyl)methyl]-N'-(2-methylpropyl)ethane-1,2-diamine
CID 113405486
1-[(3-fluoro-4-methoxyphenyl)methylamino]pentan-3-ol
CID 115703077
4-[(3-fluoro-4-methoxyphenyl)methylamino]-2-methylbutanoic acid
CID 115220712
N',N'-diethyl-N-[(3-fluoro-4-methoxyphenyl)methyl]propane-1,3-diamine
CID 43235528
N-[(3-fluoro-4-methoxyphenyl)methyl]-3-(1-phenylethoxy)propan-1-amine
CID 78826025
N-[(3-bromo-4-methoxyphenyl)methyl]-5-chloro-4-methylpentan-1-amine
CID 106153556
N-[(3-fluoro-4-methoxyphenyl)methyl]-2-methylsulfinylethanamine
CID 115632650
5-[[(5-hydroxy-4-methylpentyl)amino]methyl]-2-methoxyphenol
CID 113340286
N-[(3-fluoro-4-methoxyphenyl)methyl]-2,2-dimethylpropan-1-amine
CID 61166828
3-[(4-methoxy-3-propan-2-ylphenyl)methylamino]propan-1-ol
CID 94687238
2-[(3-fluoro-4-methoxyphenyl)methylamino]-4-methylpentan-1-ol
CID 61246719
1-chloro-N-[(3-fluoro-4-methoxyphenyl)methyl]-4-methylpentan-2-amine
CID 65025834

Frequently Asked Questions

What is the IUPAC name of 4-chloro-N-[(3-fluoro-4-methoxyphenyl)methyl]pentan-1-amine?
The IUPAC name of 4-chloro-N-[(3-fluoro-4-methoxyphenyl)methyl]pentan-1-amine (CID 106121926) is 4-chloro-N-[(3-fluoro-4-methoxyphenyl)methyl]pentan-1-amine.
What is the SMILES notation for 4-chloro-N-[(3-fluoro-4-methoxyphenyl)methyl]pentan-1-amine?
The canonical SMILES for 4-chloro-N-[(3-fluoro-4-methoxyphenyl)methyl]pentan-1-amine is COc1ccc(CNCCCC(C)Cl)cc1F.
What is the InChIKey of 4-chloro-N-[(3-fluoro-4-methoxyphenyl)methyl]pentan-1-amine?
The InChIKey is OIIHTRCRFYZEEH-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19ClFNO/c1-10(14)4-3-7-16-9-11-5-6-13(17-2)12(15)8-11/h5-6,8,10,16H,3-4,7,9H2,1-2H3.
What are the key properties of 4-chloro-N-[(3-fluoro-4-methoxyphenyl)methyl]pentan-1-amine?
4-chloro-N-[(3-fluoro-4-methoxyphenyl)methyl]pentan-1-amine has a molecular weight of 259.75 g/mol, XLogP of 3.33, 7 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-N-[(3-fluoro-4-methoxyphenyl)methyl]pentan-1-amine is sourced from PubChem (CID 106121926), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).