N-[[4-(3,5-difluorophenoxy)phenyl]methyl]-3-(4-methylpiperazin-1-yl)propan-1-amine

C21H27F2N3O — CID 119111921

IUPACN-[[4-(3,5-difluorophenoxy)phenyl]methyl]-3-(4-methylpiperazin-1-yl)propan-1-amine
SMILESCN1CCN(CCCNCc2ccc(Oc3cc(F)cc(F)c3)cc2)CC1
InChIInChI=1S/C21H27F2N3O/c1-25-9-11-26(12-10-25)8-2-7-24-16-17-3-5-20(6-4-17)27-21-14-18(22)13-19(23)15-21/h3-6,13-15,24H,2,7-12,16H2,1H3
InChIKeyQBMSDEFACKJYRZ-UHFFFAOYSA-N
MW375.46 g/mol
LogP3.48
Rot. Bonds8

About N-[[4-(3,5-difluorophenoxy)phenyl]methyl]-3-(4-methylpiperazin-1-yl)propan-1-amine

N-[[4-(3,5-difluorophenoxy)phenyl]methyl]-3-(4-methylpiperazin-1-yl)propan-1-amine (PubChem CID 119111921) has the molecular formula C21H27F2N3O and a molecular weight of 375.46 g/mol. Its IUPAC name is N-[[4-(3,5-difluorophenoxy)phenyl]methyl]-3-(4-methylpiperazin-1-yl)propan-1-amine.

Molecular Properties

Compound NameN-[[4-(3,5-difluorophenoxy)phenyl]methyl]-3-(4-methylpiperazin-1-yl)propan-1-amine
PubChem CID119111921
Molecular FormulaC21H27F2N3O
Molecular Weight375.46 g/mol
Exact Mass375.21
IUPAC NameN-[[4-(3,5-difluorophenoxy)phenyl]methyl]-3-(4-methylpiperazin-1-yl)propan-1-amine
SMILESCN1CCN(CCCNCc2ccc(Oc3cc(F)cc(F)c3)cc2)CC1
InChIInChI=1S/C21H27F2N3O/c1-25-9-11-26(12-10-25)8-2-7-24-16-17-3-5-20(6-4-17)27-21-14-18(22)13-19(23)15-21/h3-6,13-15,24H,2,7-12,16H2,1H3
InChIKeyQBMSDEFACKJYRZ-UHFFFAOYSA-N
XLogP3.48
TPSA27.74 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500375.46
LogP ≤ 53.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze N-[[4-(3,5-difluorophenoxy)phenyl]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

3-(4-methylpiperazin-1-yl)-N-[[4-[(2-pyrrolidin-1-ylethylamino)methyl]phenyl]methyl]propan-1-amine
CID 24899289
N-[[4-(difluoromethyl)phenyl]methyl]-3-(4-methylpiperazin-1-yl)propan-1-amine
CID 115523506
N-[2-[[4-(3,5-difluorophenoxy)phenyl]methylamino]ethyl]methanesulfonamide
CID 49463594
N-[(4-fluorophenyl)methyl]-3-pyrrolidin-1-ylpropan-1-amine
CID 28657718
N-[(4-bromo-3-methylphenyl)methyl]-3-(4-methylpiperazin-1-yl)propan-1-amine
CID 66472783
N-[(5-chloro-2-fluorophenyl)methyl]-3-(4-methylpiperazin-1-yl)propan-1-amine
CID 115761559
N-[(3-chlorophenyl)methyl]-3-(4-methylpiperazin-1-yl)propan-1-amine
CID 28656848
N-[(6-methoxy-3-pyridinyl)methyl]-3-(4-methylpiperazin-1-yl)propan-1-amine
CID 114936342
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-(3,5-difluorophenoxy)phenyl]methyl]-2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)ethanamine
CID 119111946
N-[(4,5-dibromofuran-2-yl)methyl]-3-(4-methylpiperazin-1-yl)propan-1-amine
CID 55032641

Frequently Asked Questions

What is the IUPAC name of N-[[4-(3,5-difluorophenoxy)phenyl]methyl]-3-(4-methylpiperazin-1-yl)propan-1-amine?
The IUPAC name of N-[[4-(3,5-difluorophenoxy)phenyl]methyl]-3-(4-methylpiperazin-1-yl)propan-1-amine (CID 119111921) is N-[[4-(3,5-difluorophenoxy)phenyl]methyl]-3-(4-methylpiperazin-1-yl)propan-1-amine.
What is the SMILES notation for N-[[4-(3,5-difluorophenoxy)phenyl]methyl]-3-(4-methylpiperazin-1-yl)propan-1-amine?
The canonical SMILES for N-[[4-(3,5-difluorophenoxy)phenyl]methyl]-3-(4-methylpiperazin-1-yl)propan-1-amine is CN1CCN(CCCNCc2ccc(Oc3cc(F)cc(F)c3)cc2)CC1.
What is the InChIKey of N-[[4-(3,5-difluorophenoxy)phenyl]methyl]-3-(4-methylpiperazin-1-yl)propan-1-amine?
The InChIKey is QBMSDEFACKJYRZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H27F2N3O/c1-25-9-11-26(12-10-25)8-2-7-24-16-17-3-5-20(6-4-17)27-21-14-18(22)13-19(23)15-21/h3-6,13-15,24H,2,7-12,16H2,1H3.
What are the key properties of N-[[4-(3,5-difluorophenoxy)phenyl]methyl]-3-(4-methylpiperazin-1-yl)propan-1-amine?
N-[[4-(3,5-difluorophenoxy)phenyl]methyl]-3-(4-methylpiperazin-1-yl)propan-1-amine has a molecular weight of 375.46 g/mol, XLogP of 3.48, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[4-(3,5-difluorophenoxy)phenyl]methyl]-3-(4-methylpiperazin-1-yl)propan-1-amine is sourced from PubChem (CID 119111921), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).