N-[1-(2-chloro-4-fluorophenyl)ethyl]-3-(4-methylpiperazin-1-yl)propan-1-amine

C16H25ClFN3 — CID 43768220

IUPACN-[1-(2-chloro-4-fluorophenyl)ethyl]-3-(4-methylpiperazin-1-yl)propan-1-amine
SMILESCC(NCCCN1CCN(C)CC1)c1ccc(F)cc1Cl
InChIInChI=1S/C16H25ClFN3/c1-13(15-5-4-14(18)12-16(15)17)19-6-3-7-21-10-8-20(2)9-11-21/h4-5,12-13,19H,3,6-11H2,1-2H3
InChIKeyXMYCUBTWJGZZSX-UHFFFAOYSA-N
MW313.85 g/mol
LogP2.77
Rot. Bonds6

About N-[1-(2-chloro-4-fluorophenyl)ethyl]-3-(4-methylpiperazin-1-yl)propan-1-amine

N-[1-(2-chloro-4-fluorophenyl)ethyl]-3-(4-methylpiperazin-1-yl)propan-1-amine (PubChem CID 43768220) has the molecular formula C16H25ClFN3 and a molecular weight of 313.85 g/mol. Its IUPAC name is N-[1-(2-chloro-4-fluorophenyl)ethyl]-3-(4-methylpiperazin-1-yl)propan-1-amine.

Molecular Properties

Compound NameN-[1-(2-chloro-4-fluorophenyl)ethyl]-3-(4-methylpiperazin-1-yl)propan-1-amine
PubChem CID43768220
Molecular FormulaC16H25ClFN3
Molecular Weight313.85 g/mol
Exact Mass313.17
IUPAC NameN-[1-(2-chloro-4-fluorophenyl)ethyl]-3-(4-methylpiperazin-1-yl)propan-1-amine
SMILESCC(NCCCN1CCN(C)CC1)c1ccc(F)cc1Cl
InChIInChI=1S/C16H25ClFN3/c1-13(15-5-4-14(18)12-16(15)17)19-6-3-7-21-10-8-20(2)9-11-21/h4-5,12-13,19H,3,6-11H2,1-2H3
InChIKeyXMYCUBTWJGZZSX-UHFFFAOYSA-N
XLogP2.77
TPSA18.51 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.85
LogP ≤ 52.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

N-[1-(2,3-dichlorophenyl)ethyl]-3-(4-methylpiperazin-1-yl)propan-1-amine
CID 103776344
N-[(1S)-1-(2-chlorophenyl)ethyl]-3-pyrrolidin-1-ylpropan-1-amine
CID 28657896
N-[1-(5-bromo-2-fluorophenyl)ethyl]-3-(4-methylpiperazin-1-yl)propan-1-amine
CID 81296835
N-[1-(2,5-difluorophenyl)ethyl]-3-piperidin-1-ylpropan-1-amine
CID 43203819
4-[1-(2-chloro-4-fluorophenyl)ethylamino]butan-2-ol
CID 64911537
2-[[(1S)-1-(2-chloro-4-fluorophenyl)ethyl]amino]ethanol
CID 93286867
N-[1-(4-bromo-2-chlorophenyl)ethyl]-3-morpholin-4-ylpropan-1-amine
CID 82773805
1-(2-chloro-4-fluorophenyl)-N-(2-ethylsulfonylethyl)ethanamine
CID 103780933
N-[1-(2-chloro-4-fluorophenyl)ethyl]-2-methyl-3-pyrrolidin-1-ylpropan-1-amine
CID 62993549
N-[(1S)-1-(2-chloro-4-fluorophenyl)ethyl]-2-methylpropan-1-amine
CID 93281096
3-(4-methylpiperazin-1-yl)-N-[1-(4-methylsulfanylphenyl)ethyl]propan-1-amine
CID 43106395
1-(2-chloro-4-fluorophenyl)-N-[(2-methylpyrazol-3-yl)methyl]ethanamine
CID 63301995

Frequently Asked Questions

What is the IUPAC name of N-[1-(2-chloro-4-fluorophenyl)ethyl]-3-(4-methylpiperazin-1-yl)propan-1-amine?
The IUPAC name of N-[1-(2-chloro-4-fluorophenyl)ethyl]-3-(4-methylpiperazin-1-yl)propan-1-amine (CID 43768220) is N-[1-(2-chloro-4-fluorophenyl)ethyl]-3-(4-methylpiperazin-1-yl)propan-1-amine.
What is the SMILES notation for N-[1-(2-chloro-4-fluorophenyl)ethyl]-3-(4-methylpiperazin-1-yl)propan-1-amine?
The canonical SMILES for N-[1-(2-chloro-4-fluorophenyl)ethyl]-3-(4-methylpiperazin-1-yl)propan-1-amine is CC(NCCCN1CCN(C)CC1)c1ccc(F)cc1Cl.
What is the InChIKey of N-[1-(2-chloro-4-fluorophenyl)ethyl]-3-(4-methylpiperazin-1-yl)propan-1-amine?
The InChIKey is XMYCUBTWJGZZSX-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H25ClFN3/c1-13(15-5-4-14(18)12-16(15)17)19-6-3-7-21-10-8-20(2)9-11-21/h4-5,12-13,19H,3,6-11H2,1-2H3.
What are the key properties of N-[1-(2-chloro-4-fluorophenyl)ethyl]-3-(4-methylpiperazin-1-yl)propan-1-amine?
N-[1-(2-chloro-4-fluorophenyl)ethyl]-3-(4-methylpiperazin-1-yl)propan-1-amine has a molecular weight of 313.85 g/mol, XLogP of 2.77, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-(2-chloro-4-fluorophenyl)ethyl]-3-(4-methylpiperazin-1-yl)propan-1-amine is sourced from PubChem (CID 43768220), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).