1-(2-chloro-3-fluorophenyl)-4-methoxy-N-propylbutan-1-amine

C14H21ClFNO — CID 105054857

IUPAC1-(2-chloro-3-fluorophenyl)-4-methoxy-N-propylbutan-1-amine
SMILESCCCNC(CCCOC)c1cccc(F)c1Cl
InChIInChI=1S/C14H21ClFNO/c1-3-9-17-13(8-5-10-18-2)11-6-4-7-12(16)14(11)15/h4,6-7,13,17H,3,5,8-10H2,1-2H3
InChIKeySOSCJKONVIBFJD-UHFFFAOYSA-N
MW273.78 g/mol
LogP3.95
Rot. Bonds8

About 1-(2-chloro-3-fluorophenyl)-4-methoxy-N-propylbutan-1-amine

1-(2-chloro-3-fluorophenyl)-4-methoxy-N-propylbutan-1-amine (PubChem CID 105054857) has the molecular formula C14H21ClFNO and a molecular weight of 273.78 g/mol. Its IUPAC name is 1-(2-chloro-3-fluorophenyl)-4-methoxy-N-propylbutan-1-amine.

Molecular Properties

Compound Name1-(2-chloro-3-fluorophenyl)-4-methoxy-N-propylbutan-1-amine
PubChem CID105054857
Molecular FormulaC14H21ClFNO
Molecular Weight273.78 g/mol
Exact Mass273.13
IUPAC Name1-(2-chloro-3-fluorophenyl)-4-methoxy-N-propylbutan-1-amine
SMILESCCCNC(CCCOC)c1cccc(F)c1Cl
InChIInChI=1S/C14H21ClFNO/c1-3-9-17-13(8-5-10-18-2)11-6-4-7-12(16)14(11)15/h4,6-7,13,17H,3,5,8-10H2,1-2H3
InChIKeySOSCJKONVIBFJD-UHFFFAOYSA-N
XLogP3.95
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500273.78
LogP ≤ 53.95
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

1-(2-chloro-5-fluorophenyl)-4-methoxy-N-propylbutan-1-amine
CID 105394999
1-(2-chloro-3-fluorophenyl)-4,4-dimethyl-N-propylpentan-1-amine
CID 115849855
1-(2-bromo-3-methylphenyl)-4-methoxy-N-propylbutan-1-amine
CID 107985503
4-methoxy-N-propyl-1-(2,3,4-trifluorophenyl)butan-1-amine
CID 65092172
1-(2,3-dichlorophenyl)-4-ethoxy-N-propylbutan-1-amine
CID 105141909
1-(2-ethoxyphenyl)-4-methoxy-N-propylbutan-1-amine
CID 65091772
1-(3-fluoro-4-pyridinyl)-4-methoxy-N-propylbutan-1-amine
CID 113447246
1-(3-chloro-4-fluorophenyl)-4-methoxy-N-propylbutan-1-amine
CID 115608743
1-(3-bromo-2-chlorophenyl)-N-propylpentan-1-amine
CID 115832972
1-(2-chloro-4-methylphenyl)-4-methoxy-N-propylbutan-1-amine
CID 106858855
1-(2-chloro-6-fluorophenyl)-5-methoxy-N-propylpentan-2-amine
CID 55145614
1-(3-chloro-2-fluorophenyl)-N-propylpentan-1-amine
CID 64714891

Frequently Asked Questions

What is the IUPAC name of 1-(2-chloro-3-fluorophenyl)-4-methoxy-N-propylbutan-1-amine?
The IUPAC name of 1-(2-chloro-3-fluorophenyl)-4-methoxy-N-propylbutan-1-amine (CID 105054857) is 1-(2-chloro-3-fluorophenyl)-4-methoxy-N-propylbutan-1-amine.
What is the SMILES notation for 1-(2-chloro-3-fluorophenyl)-4-methoxy-N-propylbutan-1-amine?
The canonical SMILES for 1-(2-chloro-3-fluorophenyl)-4-methoxy-N-propylbutan-1-amine is CCCNC(CCCOC)c1cccc(F)c1Cl.
What is the InChIKey of 1-(2-chloro-3-fluorophenyl)-4-methoxy-N-propylbutan-1-amine?
The InChIKey is SOSCJKONVIBFJD-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21ClFNO/c1-3-9-17-13(8-5-10-18-2)11-6-4-7-12(16)14(11)15/h4,6-7,13,17H,3,5,8-10H2,1-2H3.
What are the key properties of 1-(2-chloro-3-fluorophenyl)-4-methoxy-N-propylbutan-1-amine?
1-(2-chloro-3-fluorophenyl)-4-methoxy-N-propylbutan-1-amine has a molecular weight of 273.78 g/mol, XLogP of 3.95, 8 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-chloro-3-fluorophenyl)-4-methoxy-N-propylbutan-1-amine is sourced from PubChem (CID 105054857), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).