3-chloro-N-[(4-fluoro-3-methylphenyl)methyl]-N-methylpropan-1-amine

C12H17ClFN — CID 115215694

IUPAC3-chloro-N-[(4-fluoro-3-methylphenyl)methyl]-N-methylpropan-1-amine
SMILESCc1cc(CN(C)CCCCl)ccc1F
InChIInChI=1S/C12H17ClFN/c1-10-8-11(4-5-12(10)14)9-15(2)7-3-6-13/h4-5,8H,3,6-7,9H2,1-2H3
InChIKeyYNGUHKPSGOYEFW-UHFFFAOYSA-N
MW229.73 g/mol
LogP3.19
Rot. Bonds5

About 3-chloro-N-[(4-fluoro-3-methylphenyl)methyl]-N-methylpropan-1-amine

3-chloro-N-[(4-fluoro-3-methylphenyl)methyl]-N-methylpropan-1-amine (PubChem CID 115215694) has the molecular formula C12H17ClFN and a molecular weight of 229.73 g/mol. Its IUPAC name is 3-chloro-N-[(4-fluoro-3-methylphenyl)methyl]-N-methylpropan-1-amine.

Molecular Properties

Compound Name3-chloro-N-[(4-fluoro-3-methylphenyl)methyl]-N-methylpropan-1-amine
PubChem CID115215694
Molecular FormulaC12H17ClFN
Molecular Weight229.73 g/mol
Exact Mass229.10
IUPAC Name3-chloro-N-[(4-fluoro-3-methylphenyl)methyl]-N-methylpropan-1-amine
SMILESCc1cc(CN(C)CCCCl)ccc1F
InChIInChI=1S/C12H17ClFN/c1-10-8-11(4-5-12(10)14)9-15(2)7-3-6-13/h4-5,8H,3,6-7,9H2,1-2H3
InChIKeyYNGUHKPSGOYEFW-UHFFFAOYSA-N
XLogP3.19
TPSA3.24 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500229.73
LogP ≤ 53.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

3-chloro-N-[2-(4-fluoro-3-methylphenyl)ethyl]-N-methylpropan-1-amine
CID 115215920
3-chloro-N-[(4-chlorophenyl)methyl]-N-methylpropan-1-amine
CID 61414656
1-N-[(4-fluoro-3-methylphenyl)methyl]-1-N,4-dimethylpentane-1,4-diamine
CID 115205387
3-chloro-N-[(4-methoxy-3-methylphenyl)methyl]-N-methylpropan-1-amine
CID 115215695
N-[(3-bromo-4-fluorophenyl)methyl]-5-chloro-N-methylpentan-1-amine
CID 107204995
3-chloro-N-[(4-ethylphenyl)methyl]-N-methylpropan-1-amine
CID 115215688
methyl 2-[(4-fluoro-3-methylphenyl)methyl-methylamino]acetate
CID 115232926
5-chloro-N-[(5-chloro-2-fluorophenyl)methyl]-N-methylpentan-1-amine
CID 107205019
4-[2-(4-fluoro-3-methylphenyl)ethyl-methylamino]butanoic acid
CID 115218770
3-chloro-N-methyl-N-[(4-propan-2-ylphenyl)methyl]propan-1-amine
CID 115215689
3-chloro-N-[(2-fluorophenyl)methyl]-N-methylpropan-1-amine
CID 61412579
4-[(4-fluoro-3-methylphenyl)methyl-methylamino]-3-oxobutanenitrile
CID 117038442

Frequently Asked Questions

What is the IUPAC name of 3-chloro-N-[(4-fluoro-3-methylphenyl)methyl]-N-methylpropan-1-amine?
The IUPAC name of 3-chloro-N-[(4-fluoro-3-methylphenyl)methyl]-N-methylpropan-1-amine (CID 115215694) is 3-chloro-N-[(4-fluoro-3-methylphenyl)methyl]-N-methylpropan-1-amine.
What is the SMILES notation for 3-chloro-N-[(4-fluoro-3-methylphenyl)methyl]-N-methylpropan-1-amine?
The canonical SMILES for 3-chloro-N-[(4-fluoro-3-methylphenyl)methyl]-N-methylpropan-1-amine is Cc1cc(CN(C)CCCCl)ccc1F.
What is the InChIKey of 3-chloro-N-[(4-fluoro-3-methylphenyl)methyl]-N-methylpropan-1-amine?
The InChIKey is YNGUHKPSGOYEFW-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17ClFN/c1-10-8-11(4-5-12(10)14)9-15(2)7-3-6-13/h4-5,8H,3,6-7,9H2,1-2H3.
What are the key properties of 3-chloro-N-[(4-fluoro-3-methylphenyl)methyl]-N-methylpropan-1-amine?
3-chloro-N-[(4-fluoro-3-methylphenyl)methyl]-N-methylpropan-1-amine has a molecular weight of 229.73 g/mol, XLogP of 3.19, 5 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-N-[(4-fluoro-3-methylphenyl)methyl]-N-methylpropan-1-amine is sourced from PubChem (CID 115215694), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).