N-[(1S)-1-(2-chloro-4-fluorophenyl)ethyl]-2-methylpropan-1-amine

C12H17ClFN — CID 93281096

IUPACN-[(1S)-1-(2-chloro-4-fluorophenyl)ethyl]-2-methylpropan-1-amine
SMILESCC(C)CN[C@@H](C)c1ccc(F)cc1Cl
InChIInChI=1S/C12H17ClFN/c1-8(2)7-15-9(3)11-5-4-10(14)6-12(11)13/h4-6,8-9,15H,7H2,1-3H3/t9-/m0/s1
InChIKeyMTNONDHJCBMPBY-VIFPVBQESA-N
MW229.73 g/mol
LogP3.79
Rot. Bonds4

About N-[(1S)-1-(2-chloro-4-fluorophenyl)ethyl]-2-methylpropan-1-amine

N-[(1S)-1-(2-chloro-4-fluorophenyl)ethyl]-2-methylpropan-1-amine (PubChem CID 93281096) has the molecular formula C12H17ClFN and a molecular weight of 229.73 g/mol. Its IUPAC name is N-[(1S)-1-(2-chloro-4-fluorophenyl)ethyl]-2-methylpropan-1-amine.

Molecular Properties

Compound NameN-[(1S)-1-(2-chloro-4-fluorophenyl)ethyl]-2-methylpropan-1-amine
PubChem CID93281096
Molecular FormulaC12H17ClFN
Molecular Weight229.73 g/mol
Exact Mass229.10
IUPAC NameN-[(1S)-1-(2-chloro-4-fluorophenyl)ethyl]-2-methylpropan-1-amine
SMILESCC(C)CN[C@@H](C)c1ccc(F)cc1Cl
InChIInChI=1S/C12H17ClFN/c1-8(2)7-15-9(3)11-5-4-10(14)6-12(11)13/h4-6,8-9,15H,7H2,1-3H3/t9-/m0/s1
InChIKeyMTNONDHJCBMPBY-VIFPVBQESA-N
XLogP3.79
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500229.73
LogP ≤ 53.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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Related Compounds

3-[1-(2-chloro-4-fluorophenyl)ethylamino]propane-1,2-diol
CID 66175056
1-[1-(2-chloro-4-fluorophenyl)ethylamino]-3-ethylpentan-2-ol
CID 103783021
2-[[(1S)-1-(2-chloro-4-fluorophenyl)ethyl]amino]ethanol
CID 93286867
2-[1-(2-chloro-4-fluorophenyl)ethylamino]-1-phenylethanol
CID 43776200
4-[1-(2-chloro-4-fluorophenyl)ethylamino]butan-2-ol
CID 64911537
2-chloro-N-[1-(2-chloro-4-fluorophenyl)ethyl]prop-2-en-1-amine
CID 115891014
N-[1-(2-chloro-4-fluorophenyl)ethyl]-2-methyl-3-pyrrolidin-1-ylpropan-1-amine
CID 62993549
N-[1-(2-chloro-4-fluorophenyl)ethyl]-2,2-dimethylbutan-1-amine
CID 103460624
1-(2-chloro-4-fluorophenyl)-2-(2-methylpropylamino)ethanol
CID 104922106
1-(2-chloro-4-fluorophenyl)-N-(2-ethylsulfonylethyl)ethanamine
CID 103780933
1-N-[1-(2-chloro-4-fluorophenyl)ethyl]-2-N,2-N,2-trimethylpropane-1,2-diamine
CID 43767797
N'-[1-(2-chloro-4-fluorophenyl)ethyl]-N,N-dimethyl-1-thiophen-2-ylethane-1,2-diamine
CID 43770187

Frequently Asked Questions

What is the IUPAC name of N-[(1S)-1-(2-chloro-4-fluorophenyl)ethyl]-2-methylpropan-1-amine?
The IUPAC name of N-[(1S)-1-(2-chloro-4-fluorophenyl)ethyl]-2-methylpropan-1-amine (CID 93281096) is N-[(1S)-1-(2-chloro-4-fluorophenyl)ethyl]-2-methylpropan-1-amine.
What is the SMILES notation for N-[(1S)-1-(2-chloro-4-fluorophenyl)ethyl]-2-methylpropan-1-amine?
The canonical SMILES for N-[(1S)-1-(2-chloro-4-fluorophenyl)ethyl]-2-methylpropan-1-amine is CC(C)CN[C@@H](C)c1ccc(F)cc1Cl.
What is the InChIKey of N-[(1S)-1-(2-chloro-4-fluorophenyl)ethyl]-2-methylpropan-1-amine?
The InChIKey is MTNONDHJCBMPBY-VIFPVBQESA-N. The full InChI is InChI=1S/C12H17ClFN/c1-8(2)7-15-9(3)11-5-4-10(14)6-12(11)13/h4-6,8-9,15H,7H2,1-3H3/t9-/m0/s1.
What are the key properties of N-[(1S)-1-(2-chloro-4-fluorophenyl)ethyl]-2-methylpropan-1-amine?
N-[(1S)-1-(2-chloro-4-fluorophenyl)ethyl]-2-methylpropan-1-amine has a molecular weight of 229.73 g/mol, XLogP of 3.79, 4 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1S)-1-(2-chloro-4-fluorophenyl)ethyl]-2-methylpropan-1-amine is sourced from PubChem (CID 93281096), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).