N-[(5-chloro-2-fluorophenyl)methyl]-3-(4-methylpiperazin-1-yl)propan-1-amine

C15H23ClFN3 — CID 115761559

IUPACN-[(5-chloro-2-fluorophenyl)methyl]-3-(4-methylpiperazin-1-yl)propan-1-amine
SMILESCN1CCN(CCCNCc2cc(Cl)ccc2F)CC1
InChIInChI=1S/C15H23ClFN3/c1-19-7-9-20(10-8-19)6-2-5-18-12-13-11-14(16)3-4-15(13)17/h3-4,11,18H,2,5-10,12H2,1H3
InChIKeySOJHPZCMODUTFT-UHFFFAOYSA-N
MW299.82 g/mol
LogP2.21
Rot. Bonds6

About N-[(5-chloro-2-fluorophenyl)methyl]-3-(4-methylpiperazin-1-yl)propan-1-amine

N-[(5-chloro-2-fluorophenyl)methyl]-3-(4-methylpiperazin-1-yl)propan-1-amine (PubChem CID 115761559) has the molecular formula C15H23ClFN3 and a molecular weight of 299.82 g/mol. Its IUPAC name is N-[(5-chloro-2-fluorophenyl)methyl]-3-(4-methylpiperazin-1-yl)propan-1-amine.

Molecular Properties

Compound NameN-[(5-chloro-2-fluorophenyl)methyl]-3-(4-methylpiperazin-1-yl)propan-1-amine
PubChem CID115761559
Molecular FormulaC15H23ClFN3
Molecular Weight299.82 g/mol
Exact Mass299.16
IUPAC NameN-[(5-chloro-2-fluorophenyl)methyl]-3-(4-methylpiperazin-1-yl)propan-1-amine
SMILESCN1CCN(CCCNCc2cc(Cl)ccc2F)CC1
InChIInChI=1S/C15H23ClFN3/c1-19-7-9-20(10-8-19)6-2-5-18-12-13-11-14(16)3-4-15(13)17/h3-4,11,18H,2,5-10,12H2,1H3
InChIKeySOJHPZCMODUTFT-UHFFFAOYSA-N
XLogP2.21
TPSA18.51 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.82
LogP ≤ 52.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze N-[(5-chloro-2-fluorophenyl)methyl]-3-(4-methylpiperazin-1-yl)propan-1-amine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

N-[(2,4-dichlorophenyl)methyl]-2-(4-methylpiperazin-1-yl)ethanamine
CID 60701467
N-[(3-chlorophenyl)methyl]-3-(4-methylpiperazin-1-yl)propan-1-amine
CID 28656848
4-chloro-2-[[3-(4-methylpiperidin-1-yl)propylamino]methyl]phenol
CID 28679958
N-[(2,5-dichlorophenyl)methyl]-3-morpholin-4-ylpropan-1-amine
CID 65316209
N-[(5-bromo-2-fluorophenyl)methyl]-3-(4-methylpiperidin-1-yl)propan-1-amine
CID 28679783
2-[[3-(4-methylpiperazin-1-yl)propylamino]methyl]phenol
CID 28656653
N-[(5-chloro-2-phenylsulfanylphenyl)methyl]-3-[4-[3-[(5-chloro-2-phenylsulfanylphenyl)methylamino]propyl]piperazin-1-yl]propan-1-amine
CID 171353186
1-[3-[(5-bromo-2-fluorophenyl)methylamino]propyl]piperidin-4-ol
CID 110906464
N-[(5-chloro-2-methoxyphenyl)methyl]-3-morpholin-4-ylpropan-1-amine;dihydrochloride
CID 6457097
N-[(5-chloro-2-fluorophenyl)methyl]-4-methylsulfanylbutan-1-amine
CID 115762453
4-chloro-2-fluoro-N-[2-(4-methylpiperazin-1-yl)ethyl]aniline
CID 82889283
N-[(5-chloro-2-fluorophenyl)methyl]-5-methylsulfanylpentan-1-amine
CID 104923290

Frequently Asked Questions

What is the IUPAC name of N-[(5-chloro-2-fluorophenyl)methyl]-3-(4-methylpiperazin-1-yl)propan-1-amine?
The IUPAC name of N-[(5-chloro-2-fluorophenyl)methyl]-3-(4-methylpiperazin-1-yl)propan-1-amine (CID 115761559) is N-[(5-chloro-2-fluorophenyl)methyl]-3-(4-methylpiperazin-1-yl)propan-1-amine.
What is the SMILES notation for N-[(5-chloro-2-fluorophenyl)methyl]-3-(4-methylpiperazin-1-yl)propan-1-amine?
The canonical SMILES for N-[(5-chloro-2-fluorophenyl)methyl]-3-(4-methylpiperazin-1-yl)propan-1-amine is CN1CCN(CCCNCc2cc(Cl)ccc2F)CC1.
What is the InChIKey of N-[(5-chloro-2-fluorophenyl)methyl]-3-(4-methylpiperazin-1-yl)propan-1-amine?
The InChIKey is SOJHPZCMODUTFT-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H23ClFN3/c1-19-7-9-20(10-8-19)6-2-5-18-12-13-11-14(16)3-4-15(13)17/h3-4,11,18H,2,5-10,12H2,1H3.
What are the key properties of N-[(5-chloro-2-fluorophenyl)methyl]-3-(4-methylpiperazin-1-yl)propan-1-amine?
N-[(5-chloro-2-fluorophenyl)methyl]-3-(4-methylpiperazin-1-yl)propan-1-amine has a molecular weight of 299.82 g/mol, XLogP of 2.21, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(5-chloro-2-fluorophenyl)methyl]-3-(4-methylpiperazin-1-yl)propan-1-amine is sourced from PubChem (CID 115761559), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).