N-(2-chloroethyl)-N-[(2-fluoro-4-methoxyphenyl)methyl]propan-1-amine

C13H19ClFNO — CID 102878826

IUPACN-(2-chloroethyl)-N-[(2-fluoro-4-methoxyphenyl)methyl]propan-1-amine
SMILESCCCN(CCCl)Cc1ccc(OC)cc1F
InChIInChI=1S/C13H19ClFNO/c1-3-7-16(8-6-14)10-11-4-5-12(17-2)9-13(11)15/h4-5,9H,3,6-8,10H2,1-2H3
InChIKeyRUUJESRNCVOPRB-UHFFFAOYSA-N
MW259.75 g/mol
LogP3.29
Rot. Bonds7

About N-(2-chloroethyl)-N-[(2-fluoro-4-methoxyphenyl)methyl]propan-1-amine

N-(2-chloroethyl)-N-[(2-fluoro-4-methoxyphenyl)methyl]propan-1-amine (PubChem CID 102878826) has the molecular formula C13H19ClFNO and a molecular weight of 259.75 g/mol. Its IUPAC name is N-(2-chloroethyl)-N-[(2-fluoro-4-methoxyphenyl)methyl]propan-1-amine.

Molecular Properties

Compound NameN-(2-chloroethyl)-N-[(2-fluoro-4-methoxyphenyl)methyl]propan-1-amine
PubChem CID102878826
Molecular FormulaC13H19ClFNO
Molecular Weight259.75 g/mol
Exact Mass259.11
IUPAC NameN-(2-chloroethyl)-N-[(2-fluoro-4-methoxyphenyl)methyl]propan-1-amine
SMILESCCCN(CCCl)Cc1ccc(OC)cc1F
InChIInChI=1S/C13H19ClFNO/c1-3-7-16(8-6-14)10-11-4-5-12(17-2)9-13(11)15/h4-5,9H,3,6-8,10H2,1-2H3
InChIKeyRUUJESRNCVOPRB-UHFFFAOYSA-N
XLogP3.29
TPSA12.47 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500259.75
LogP ≤ 53.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

2-chloro-N-ethyl-N-[(2-fluoro-4-methoxyphenyl)methyl]ethanamine
CID 102878820
2-[butyl-[(2-fluoro-4-methoxyphenyl)methyl]amino]ethanol
CID 102878570
N'-ethyl-N'-[(2-fluoro-4-methoxyphenyl)methyl]ethane-1,2-diamine
CID 102876148
N-[(2-hydroxyselanyl-5-methoxyphenyl)methyl]-N-propylpropan-1-amine
CID 102312113
3-[ethyl-[(2-fluoro-4-methoxyphenyl)methyl]amino]propanethioamide
CID 102876762
2-[(2-bromo-5-methoxyphenyl)methyl-propylamino]ethanol
CID 65326713
2-[[2-(dimethylamino)ethyl-propylamino]methyl]-4-methoxyphenol
CID 82979025
[2-[[ethyl(propyl)amino]methyl]-4-methoxyphenyl]boronic acid
CID 65322949
(2S)-1-[(2,4-difluorophenyl)methyl-propylamino]-3-(4-methoxyphenoxy)propan-2-ol
CID 93162660
N'-[(2-bromo-5-methoxyphenyl)methyl]-N-methyl-N'-propylethane-1,2-diamine
CID 65323211
N-[(2-bromo-5-methoxyphenyl)methyl]-N-(2-chloroethyl)-2-methoxyethanamine
CID 113468132
(2-fluoro-4-methoxyphenyl)methyl-methylazanide
CID 89077895

Frequently Asked Questions

What is the IUPAC name of N-(2-chloroethyl)-N-[(2-fluoro-4-methoxyphenyl)methyl]propan-1-amine?
The IUPAC name of N-(2-chloroethyl)-N-[(2-fluoro-4-methoxyphenyl)methyl]propan-1-amine (CID 102878826) is N-(2-chloroethyl)-N-[(2-fluoro-4-methoxyphenyl)methyl]propan-1-amine.
What is the SMILES notation for N-(2-chloroethyl)-N-[(2-fluoro-4-methoxyphenyl)methyl]propan-1-amine?
The canonical SMILES for N-(2-chloroethyl)-N-[(2-fluoro-4-methoxyphenyl)methyl]propan-1-amine is CCCN(CCCl)Cc1ccc(OC)cc1F.
What is the InChIKey of N-(2-chloroethyl)-N-[(2-fluoro-4-methoxyphenyl)methyl]propan-1-amine?
The InChIKey is RUUJESRNCVOPRB-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19ClFNO/c1-3-7-16(8-6-14)10-11-4-5-12(17-2)9-13(11)15/h4-5,9H,3,6-8,10H2,1-2H3.
What are the key properties of N-(2-chloroethyl)-N-[(2-fluoro-4-methoxyphenyl)methyl]propan-1-amine?
N-(2-chloroethyl)-N-[(2-fluoro-4-methoxyphenyl)methyl]propan-1-amine has a molecular weight of 259.75 g/mol, XLogP of 3.29, 7 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-chloroethyl)-N-[(2-fluoro-4-methoxyphenyl)methyl]propan-1-amine is sourced from PubChem (CID 102878826), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).