N-[(2-chloro-3-fluorophenyl)methyl]-3-propoxypropan-1-amine

C13H19ClFNO — CID 112652222

IUPACN-[(2-chloro-3-fluorophenyl)methyl]-3-propoxypropan-1-amine
SMILESCCCOCCCNCc1cccc(F)c1Cl
InChIInChI=1S/C13H19ClFNO/c1-2-8-17-9-4-7-16-10-11-5-3-6-12(15)13(11)14/h3,5-6,16H,2,4,7-10H2,1H3
InChIKeyCOXVDWUCPORYSQ-UHFFFAOYSA-N
MW259.75 g/mol
LogP3.39
Rot. Bonds8

About N-[(2-chloro-3-fluorophenyl)methyl]-3-propoxypropan-1-amine

N-[(2-chloro-3-fluorophenyl)methyl]-3-propoxypropan-1-amine (PubChem CID 112652222) has the molecular formula C13H19ClFNO and a molecular weight of 259.75 g/mol. Its IUPAC name is N-[(2-chloro-3-fluorophenyl)methyl]-3-propoxypropan-1-amine.

Molecular Properties

Compound NameN-[(2-chloro-3-fluorophenyl)methyl]-3-propoxypropan-1-amine
PubChem CID112652222
Molecular FormulaC13H19ClFNO
Molecular Weight259.75 g/mol
Exact Mass259.11
IUPAC NameN-[(2-chloro-3-fluorophenyl)methyl]-3-propoxypropan-1-amine
SMILESCCCOCCCNCc1cccc(F)c1Cl
InChIInChI=1S/C13H19ClFNO/c1-2-8-17-9-4-7-16-10-11-5-3-6-12(15)13(11)14/h3,5-6,16H,2,4,7-10H2,1H3
InChIKeyCOXVDWUCPORYSQ-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

3-butoxy-N-[(3-chloro-2-fluorophenyl)methyl]propan-1-amine
CID 115695701
N'-[(2-chloro-3-fluorophenyl)methyl]-N-(2-methoxyethyl)propane-1,3-diamine
CID 113410553
N-[(2,6-dichlorophenyl)methyl]-3-propoxypropan-1-amine
CID 82940867
N-[(2-chloro-3-fluorophenyl)methyl]-3-methylsulfanylpropan-1-amine
CID 112652069
6-chloro-N-[(2-chloro-3-fluorophenyl)methyl]hexan-1-amine
CID 107845726
3-(2-chloroethoxy)-N-[(2-fluorophenyl)methyl]propan-1-amine
CID 106306177
N-[(2,3-dichlorophenyl)methyl]-3-(2-methoxyethoxy)propan-1-amine
CID 28721775
N-[(2-chloro-3-fluorophenyl)methyl]-3-phenylpropan-1-amine
CID 112651869
2-[3-[(3-chloro-2-fluorophenyl)methylamino]propoxy]ethanol
CID 103992603
N-[(2-chloro-3-fluorophenyl)methyl]-2-(3-methylphenoxy)ethanamine
CID 115982826
2-fluoro-N'-hydroxy-3-[(3-propoxypropylamino)methyl]benzenecarboximidamide
CID 107117349
1-(2-chloro-3-fluorophenyl)-4-propoxybutan-2-one
CID 105127073

Frequently Asked Questions

What is the IUPAC name of N-[(2-chloro-3-fluorophenyl)methyl]-3-propoxypropan-1-amine?
The IUPAC name of N-[(2-chloro-3-fluorophenyl)methyl]-3-propoxypropan-1-amine (CID 112652222) is N-[(2-chloro-3-fluorophenyl)methyl]-3-propoxypropan-1-amine.
What is the SMILES notation for N-[(2-chloro-3-fluorophenyl)methyl]-3-propoxypropan-1-amine?
The canonical SMILES for N-[(2-chloro-3-fluorophenyl)methyl]-3-propoxypropan-1-amine is CCCOCCCNCc1cccc(F)c1Cl.
What is the InChIKey of N-[(2-chloro-3-fluorophenyl)methyl]-3-propoxypropan-1-amine?
The InChIKey is COXVDWUCPORYSQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19ClFNO/c1-2-8-17-9-4-7-16-10-11-5-3-6-12(15)13(11)14/h3,5-6,16H,2,4,7-10H2,1H3.
What are the key properties of N-[(2-chloro-3-fluorophenyl)methyl]-3-propoxypropan-1-amine?
N-[(2-chloro-3-fluorophenyl)methyl]-3-propoxypropan-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-3-fluorophenyl)methyl]-3-propoxypropan-1-amine is sourced from PubChem (CID 112652222), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).