3-(furan-2-yl)-N-[[4-(4-methylpiperazin-1-yl)phenyl]methyl]propan-1-amine

C19H27N3O — CID 112722071

IUPAC3-(furan-2-yl)-N-[[4-(4-methylpiperazin-1-yl)phenyl]methyl]propan-1-amine
SMILESCN1CCN(c2ccc(CNCCCc3ccco3)cc2)CC1
InChIInChI=1S/C19H27N3O/c1-21-11-13-22(14-12-21)18-8-6-17(7-9-18)16-20-10-2-4-19-5-3-15-23-19/h3,5-9,15,20H,2,4,10-14,16H2,1H3
InChIKeyFXGPMUGHVNJQNF-UHFFFAOYSA-N
MW313.45 g/mol
LogP2.75
Rot. Bonds7

About 3-(furan-2-yl)-N-[[4-(4-methylpiperazin-1-yl)phenyl]methyl]propan-1-amine

3-(furan-2-yl)-N-[[4-(4-methylpiperazin-1-yl)phenyl]methyl]propan-1-amine (PubChem CID 112722071) has the molecular formula C19H27N3O and a molecular weight of 313.45 g/mol. Its IUPAC name is 3-(furan-2-yl)-N-[[4-(4-methylpiperazin-1-yl)phenyl]methyl]propan-1-amine.

Molecular Properties

Compound Name3-(furan-2-yl)-N-[[4-(4-methylpiperazin-1-yl)phenyl]methyl]propan-1-amine
PubChem CID112722071
Molecular FormulaC19H27N3O
Molecular Weight313.45 g/mol
Exact Mass313.22
IUPAC Name3-(furan-2-yl)-N-[[4-(4-methylpiperazin-1-yl)phenyl]methyl]propan-1-amine
SMILESCN1CCN(c2ccc(CNCCCc3ccco3)cc2)CC1
InChIInChI=1S/C19H27N3O/c1-21-11-13-22(14-12-21)18-8-6-17(7-9-18)16-20-10-2-4-19-5-3-15-23-19/h3,5-9,15,20H,2,4,10-14,16H2,1H3
InChIKeyFXGPMUGHVNJQNF-UHFFFAOYSA-N
XLogP2.75
TPSA31.65 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.45
LogP ≤ 52.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_D(198)', 'substructure': 'N/A'}, {'alert_name': 'anil_di_alk_E(186)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

3-(furan-2-yl)-N-[[4-(pyrrolidin-1-ylmethyl)phenyl]methyl]propan-1-amine
CID 83962730
N-[[4-(4-methylpiperazin-1-yl)phenyl]methyl]-2-thiophen-2-ylethanamine
CID 112722085
N-[[4-(4-methylpiperazin-1-yl)phenyl]methyl]-4-pentoxybutan-1-amine
CID 163401519
N-[(4-ethylphenyl)methyl]-2-(furan-2-yl)ethanamine
CID 43395380
2-(furan-2-yl)-N-[2-(4-methylpiperazin-1-yl)ethyl]ethanamine
CID 82889367
[4-(4-methylpiperazin-1-yl)phenyl]methylhydrazine
CID 126609483
3-(aziridin-1-yl)-N-(furan-2-ylmethyl)propan-1-amine
CID 22213998
2-(furan-2-yl)-N-[(4-propan-2-ylphenyl)methyl]ethanamine
CID 43395358
1-[2-(furan-2-yl)ethyl]-2-methyl-3-[(4-thiomorpholin-4-ylphenyl)methyl]guanidine
CID 111356260
3-[[[4-(4-methylpiperazin-1-yl)phenyl]methylamino]methyl]aniline
CID 83962227
N-[3-(furan-2-yl)propyl]-4-morpholin-4-ylbenzamide
CID 53282150
N-[(4-piperidin-1-ylphenyl)methyl]butan-1-amine
CID 29042784

Frequently Asked Questions

What is the IUPAC name of 3-(furan-2-yl)-N-[[4-(4-methylpiperazin-1-yl)phenyl]methyl]propan-1-amine?
The IUPAC name of 3-(furan-2-yl)-N-[[4-(4-methylpiperazin-1-yl)phenyl]methyl]propan-1-amine (CID 112722071) is 3-(furan-2-yl)-N-[[4-(4-methylpiperazin-1-yl)phenyl]methyl]propan-1-amine.
What is the SMILES notation for 3-(furan-2-yl)-N-[[4-(4-methylpiperazin-1-yl)phenyl]methyl]propan-1-amine?
The canonical SMILES for 3-(furan-2-yl)-N-[[4-(4-methylpiperazin-1-yl)phenyl]methyl]propan-1-amine is CN1CCN(c2ccc(CNCCCc3ccco3)cc2)CC1.
What is the InChIKey of 3-(furan-2-yl)-N-[[4-(4-methylpiperazin-1-yl)phenyl]methyl]propan-1-amine?
The InChIKey is FXGPMUGHVNJQNF-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H27N3O/c1-21-11-13-22(14-12-21)18-8-6-17(7-9-18)16-20-10-2-4-19-5-3-15-23-19/h3,5-9,15,20H,2,4,10-14,16H2,1H3.
What are the key properties of 3-(furan-2-yl)-N-[[4-(4-methylpiperazin-1-yl)phenyl]methyl]propan-1-amine?
3-(furan-2-yl)-N-[[4-(4-methylpiperazin-1-yl)phenyl]methyl]propan-1-amine has a molecular weight of 313.45 g/mol, XLogP of 2.75, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(furan-2-yl)-N-[[4-(4-methylpiperazin-1-yl)phenyl]methyl]propan-1-amine is sourced from PubChem (CID 112722071), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).