N-[[4-(difluoromethyl)phenyl]methyl]-3-(4-methylpiperazin-1-yl)propan-1-amine

C16H25F2N3 — CID 115523506

IUPACN-[[4-(difluoromethyl)phenyl]methyl]-3-(4-methylpiperazin-1-yl)propan-1-amine
SMILESCN1CCN(CCCNCc2ccc(C(F)F)cc2)CC1
InChIInChI=1S/C16H25F2N3/c1-20-9-11-21(12-10-20)8-2-7-19-13-14-3-5-15(6-4-14)16(17)18/h3-6,16,19H,2,7-13H2,1H3
InChIKeyMNHSGJKATLRJSI-UHFFFAOYSA-N
MW297.39 g/mol
LogP2.35
Rot. Bonds7

About N-[[4-(difluoromethyl)phenyl]methyl]-3-(4-methylpiperazin-1-yl)propan-1-amine

N-[[4-(difluoromethyl)phenyl]methyl]-3-(4-methylpiperazin-1-yl)propan-1-amine (PubChem CID 115523506) has the molecular formula C16H25F2N3 and a molecular weight of 297.39 g/mol. Its IUPAC name is N-[[4-(difluoromethyl)phenyl]methyl]-3-(4-methylpiperazin-1-yl)propan-1-amine.

Molecular Properties

Compound NameN-[[4-(difluoromethyl)phenyl]methyl]-3-(4-methylpiperazin-1-yl)propan-1-amine
PubChem CID115523506
Molecular FormulaC16H25F2N3
Molecular Weight297.39 g/mol
Exact Mass297.20
IUPAC NameN-[[4-(difluoromethyl)phenyl]methyl]-3-(4-methylpiperazin-1-yl)propan-1-amine
SMILESCN1CCN(CCCNCc2ccc(C(F)F)cc2)CC1
InChIInChI=1S/C16H25F2N3/c1-20-9-11-21(12-10-20)8-2-7-19-13-14-3-5-15(6-4-14)16(17)18/h3-6,16,19H,2,7-13H2,1H3
InChIKeyMNHSGJKATLRJSI-UHFFFAOYSA-N
XLogP2.35
TPSA18.51 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.39
LogP ≤ 52.35
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

3-(4-methylpiperazin-1-yl)-N-[[4-[(2-pyrrolidin-1-ylethylamino)methyl]phenyl]methyl]propan-1-amine
CID 24899289
N-[[4-(difluoromethyl)phenyl]methyl]-2-morpholin-4-ylethanamine
CID 115523459
N-[[4-(difluoromethyl)phenyl]methyl]-2-(1-methylpiperidin-4-yl)ethanamine
CID 114515163
N-[[4-(3,5-difluorophenoxy)phenyl]methyl]-3-(4-methylpiperazin-1-yl)propan-1-amine
CID 119111921
N-[[4-(difluoromethyl)phenyl]methyl]-3-(2-methylpiperidin-1-yl)propan-1-amine
CID 115523425
3-morpholin-4-yl-N-[[4-[(3-morpholin-4-ylpropylamino)methyl]phenyl]methyl]propan-1-amine
CID 24899046
N-[(4-bromo-3-methylphenyl)methyl]-3-(4-methylpiperazin-1-yl)propan-1-amine
CID 66472783
3-(4-methylpiperidin-1-yl)-N-[(4-propan-2-ylphenyl)methyl]propan-1-amine
CID 29053338
2,6-dimethyl-N-[[4-[[3-(4-methylpiperazin-1-yl)propylamino]methyl]phenyl]methyl]piperidin-1-amine
CID 24900055
3-pyrrolidin-1-yl-N-[[4-[(2-pyrrolidin-1-ylethylamino)methyl]phenyl]methyl]propan-1-amine
CID 24899287
N-[(4-fluorophenyl)methyl]-3-pyrrolidin-1-ylpropan-1-amine
CID 28657718
N-[(3-chlorophenyl)methyl]-3-(4-methylpiperazin-1-yl)propan-1-amine
CID 28656848

Frequently Asked Questions

What is the IUPAC name of N-[[4-(difluoromethyl)phenyl]methyl]-3-(4-methylpiperazin-1-yl)propan-1-amine?
The IUPAC name of N-[[4-(difluoromethyl)phenyl]methyl]-3-(4-methylpiperazin-1-yl)propan-1-amine (CID 115523506) is N-[[4-(difluoromethyl)phenyl]methyl]-3-(4-methylpiperazin-1-yl)propan-1-amine.
What is the SMILES notation for N-[[4-(difluoromethyl)phenyl]methyl]-3-(4-methylpiperazin-1-yl)propan-1-amine?
The canonical SMILES for N-[[4-(difluoromethyl)phenyl]methyl]-3-(4-methylpiperazin-1-yl)propan-1-amine is CN1CCN(CCCNCc2ccc(C(F)F)cc2)CC1.
What is the InChIKey of N-[[4-(difluoromethyl)phenyl]methyl]-3-(4-methylpiperazin-1-yl)propan-1-amine?
The InChIKey is MNHSGJKATLRJSI-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H25F2N3/c1-20-9-11-21(12-10-20)8-2-7-19-13-14-3-5-15(6-4-14)16(17)18/h3-6,16,19H,2,7-13H2,1H3.
What are the key properties of N-[[4-(difluoromethyl)phenyl]methyl]-3-(4-methylpiperazin-1-yl)propan-1-amine?
N-[[4-(difluoromethyl)phenyl]methyl]-3-(4-methylpiperazin-1-yl)propan-1-amine has a molecular weight of 297.39 g/mol, XLogP of 2.35, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[4-(difluoromethyl)phenyl]methyl]-3-(4-methylpiperazin-1-yl)propan-1-amine is sourced from PubChem (CID 115523506), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).