3-(chloromethyl)-N-[(2-fluoro-3-methoxyphenyl)methyl]pentan-3-amine

C14H21ClFNO — CID 113453891

IUPAC3-(chloromethyl)-N-[(2-fluoro-3-methoxyphenyl)methyl]pentan-3-amine
SMILESCCC(CC)(CCl)NCc1cccc(OC)c1F
InChIInChI=1S/C14H21ClFNO/c1-4-14(5-2,10-15)17-9-11-7-6-8-12(18-3)13(11)16/h6-8,17H,4-5,9-10H2,1-3H3
InChIKeyWTVFLERSRIHVJC-UHFFFAOYSA-N
MW273.78 g/mol
LogP3.72
Rot. Bonds7

About 3-(chloromethyl)-N-[(2-fluoro-3-methoxyphenyl)methyl]pentan-3-amine

3-(chloromethyl)-N-[(2-fluoro-3-methoxyphenyl)methyl]pentan-3-amine (PubChem CID 113453891) has the molecular formula C14H21ClFNO and a molecular weight of 273.78 g/mol. Its IUPAC name is 3-(chloromethyl)-N-[(2-fluoro-3-methoxyphenyl)methyl]pentan-3-amine.

Molecular Properties

Compound Name3-(chloromethyl)-N-[(2-fluoro-3-methoxyphenyl)methyl]pentan-3-amine
PubChem CID113453891
Molecular FormulaC14H21ClFNO
Molecular Weight273.78 g/mol
Exact Mass273.13
IUPAC Name3-(chloromethyl)-N-[(2-fluoro-3-methoxyphenyl)methyl]pentan-3-amine
SMILESCCC(CC)(CCl)NCc1cccc(OC)c1F
InChIInChI=1S/C14H21ClFNO/c1-4-14(5-2,10-15)17-9-11-7-6-8-12(18-3)13(11)16/h6-8,17H,4-5,9-10H2,1-3H3
InChIKeyWTVFLERSRIHVJC-UHFFFAOYSA-N
XLogP3.72
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500273.78
LogP ≤ 53.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

1-chloro-N-[(2-fluoro-3-methoxyphenyl)methyl]-3-methylpentan-3-amine
CID 106167439
N-chloro-1-(2-fluoro-3-methoxyphenyl)methanamine
CID 89169985
4-(chloromethyl)-N-[(2-fluoro-3-methoxyphenyl)methyl]aniline
CID 104794881
N-[(2-fluoro-3-methoxyphenyl)methyl]-2-methylbutan-1-amine
CID 104791777
4-chloro-N-[(2-fluoro-3-methoxyphenyl)methyl]butan-2-amine
CID 104794935
N-[3-(chloromethyl)pentan-3-yl]-2-(2-methoxyphenyl)acetamide
CID 114304648
1-chloro-2-(chloromethyl)-N-[(3-fluoro-4-methoxyphenyl)methyl]butan-2-amine
CID 107867108
2,6-difluoro-N-[(2-fluoro-3-methoxyphenyl)methyl]aniline
CID 104791540
3-[(2-fluoro-3-methoxyphenyl)methyl]pentan-3-ol
CID 104793017
3-(chloromethyl)-N-[(3-methoxyphenyl)methyl]pentan-3-amine
CID 65030147
1-[(2-fluoro-3-methoxyphenyl)methylamino]-2-methylpropan-2-ol
CID 104791866
N-[(2-fluoro-3-methoxyphenyl)methyl]-2,5-dimethylpyrrol-1-amine
CID 104791911

Frequently Asked Questions

What is the IUPAC name of 3-(chloromethyl)-N-[(2-fluoro-3-methoxyphenyl)methyl]pentan-3-amine?
The IUPAC name of 3-(chloromethyl)-N-[(2-fluoro-3-methoxyphenyl)methyl]pentan-3-amine (CID 113453891) is 3-(chloromethyl)-N-[(2-fluoro-3-methoxyphenyl)methyl]pentan-3-amine.
What is the SMILES notation for 3-(chloromethyl)-N-[(2-fluoro-3-methoxyphenyl)methyl]pentan-3-amine?
The canonical SMILES for 3-(chloromethyl)-N-[(2-fluoro-3-methoxyphenyl)methyl]pentan-3-amine is CCC(CC)(CCl)NCc1cccc(OC)c1F.
What is the InChIKey of 3-(chloromethyl)-N-[(2-fluoro-3-methoxyphenyl)methyl]pentan-3-amine?
The InChIKey is WTVFLERSRIHVJC-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21ClFNO/c1-4-14(5-2,10-15)17-9-11-7-6-8-12(18-3)13(11)16/h6-8,17H,4-5,9-10H2,1-3H3.
What are the key properties of 3-(chloromethyl)-N-[(2-fluoro-3-methoxyphenyl)methyl]pentan-3-amine?
3-(chloromethyl)-N-[(2-fluoro-3-methoxyphenyl)methyl]pentan-3-amine has a molecular weight of 273.78 g/mol, XLogP of 3.72, 7 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(chloromethyl)-N-[(2-fluoro-3-methoxyphenyl)methyl]pentan-3-amine is sourced from PubChem (CID 113453891), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).