3-chloro-N-[2-(4-fluoro-3-methylphenyl)ethyl]-N-methylpropan-1-amine

C13H19ClFN — CID 115215920

IUPAC3-chloro-N-[2-(4-fluoro-3-methylphenyl)ethyl]-N-methylpropan-1-amine
SMILESCc1cc(CCN(C)CCCCl)ccc1F
InChIInChI=1S/C13H19ClFN/c1-11-10-12(4-5-13(11)15)6-9-16(2)8-3-7-14/h4-5,10H,3,6-9H2,1-2H3
InChIKeyCVEYTCNYRUJVPM-UHFFFAOYSA-N
MW243.75 g/mol
LogP3.24
Rot. Bonds6

About 3-chloro-N-[2-(4-fluoro-3-methylphenyl)ethyl]-N-methylpropan-1-amine

3-chloro-N-[2-(4-fluoro-3-methylphenyl)ethyl]-N-methylpropan-1-amine (PubChem CID 115215920) has the molecular formula C13H19ClFN and a molecular weight of 243.75 g/mol. Its IUPAC name is 3-chloro-N-[2-(4-fluoro-3-methylphenyl)ethyl]-N-methylpropan-1-amine.

Molecular Properties

Compound Name3-chloro-N-[2-(4-fluoro-3-methylphenyl)ethyl]-N-methylpropan-1-amine
PubChem CID115215920
Molecular FormulaC13H19ClFN
Molecular Weight243.75 g/mol
Exact Mass243.12
IUPAC Name3-chloro-N-[2-(4-fluoro-3-methylphenyl)ethyl]-N-methylpropan-1-amine
SMILESCc1cc(CCN(C)CCCCl)ccc1F
InChIInChI=1S/C13H19ClFN/c1-11-10-12(4-5-13(11)15)6-9-16(2)8-3-7-14/h4-5,10H,3,6-9H2,1-2H3
InChIKeyCVEYTCNYRUJVPM-UHFFFAOYSA-N
XLogP3.24
TPSA3.24 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds6
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500243.75
LogP ≤ 53.24
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-[(4-fluoro-3-methylphenyl)methyl]-N-methylpropan-1-amine
CID 115215694
4-[2-(4-fluoro-3-methylphenyl)ethyl-methylamino]butanoic acid
CID 115218770
[2-(4-fluoro-3-methylphenyl)ethyl-methylamino]methanol
CID 115229428
N'-[2-(3,4-difluorophenyl)ethyl]-N'-methylpropane-1,3-diamine
CID 115197450
3-chloro-N-methyl-N-(2-pyridin-4-ylethyl)propan-1-amine
CID 61286728
2-N-[2-(4-fluoro-3-methylphenyl)ethyl]-2-N-methylpropane-1,2-diamine
CID 117040092
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
N-[2-(4-fluoro-3-methylphenyl)ethyl]-2-hydroxy-N-methylpropanamide
CID 115141021
2-(3-chloro-4-fluorophenyl)-N-(hydrazinylmethyl)-N-methylethanamine
CID 115261315
N-(2-chloroethyl)-4-fluoro-N,3-dimethylaniline
CID 115214678
3-chloro-N-[(4-methoxy-3-methylphenyl)methyl]-N-methylpropan-1-amine
CID 115215695

Frequently Asked Questions

What is the IUPAC name of 3-chloro-N-[2-(4-fluoro-3-methylphenyl)ethyl]-N-methylpropan-1-amine?
The IUPAC name of 3-chloro-N-[2-(4-fluoro-3-methylphenyl)ethyl]-N-methylpropan-1-amine (CID 115215920) is 3-chloro-N-[2-(4-fluoro-3-methylphenyl)ethyl]-N-methylpropan-1-amine.
What is the SMILES notation for 3-chloro-N-[2-(4-fluoro-3-methylphenyl)ethyl]-N-methylpropan-1-amine?
The canonical SMILES for 3-chloro-N-[2-(4-fluoro-3-methylphenyl)ethyl]-N-methylpropan-1-amine is Cc1cc(CCN(C)CCCCl)ccc1F.
What is the InChIKey of 3-chloro-N-[2-(4-fluoro-3-methylphenyl)ethyl]-N-methylpropan-1-amine?
The InChIKey is CVEYTCNYRUJVPM-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19ClFN/c1-11-10-12(4-5-13(11)15)6-9-16(2)8-3-7-14/h4-5,10H,3,6-9H2,1-2H3.
What are the key properties of 3-chloro-N-[2-(4-fluoro-3-methylphenyl)ethyl]-N-methylpropan-1-amine?
3-chloro-N-[2-(4-fluoro-3-methylphenyl)ethyl]-N-methylpropan-1-amine has a molecular weight of 243.75 g/mol, XLogP of 3.24, 6 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-N-[2-(4-fluoro-3-methylphenyl)ethyl]-N-methylpropan-1-amine is sourced from PubChem (CID 115215920), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).