N-[(2-chloro-1-benzofuran-3-yl)methyl]-2-(4-methylpiperazin-1-yl)ethanamine

C16H22ClN3O — CID 82764642

IUPACN-[(2-chloro-1-benzofuran-3-yl)methyl]-2-(4-methylpiperazin-1-yl)ethanamine
SMILESCN1CCN(CCNCc2c(Cl)oc3ccccc23)CC1
InChIInChI=1S/C16H22ClN3O/c1-19-8-10-20(11-9-19)7-6-18-12-14-13-4-2-3-5-15(13)21-16(14)17/h2-5,18H,6-12H2,1H3
InChIKeyCDAAOQMBIXNZNW-UHFFFAOYSA-N
MW307.82 g/mol
LogP2.42
Rot. Bonds5

About N-[(2-chloro-1-benzofuran-3-yl)methyl]-2-(4-methylpiperazin-1-yl)ethanamine

N-[(2-chloro-1-benzofuran-3-yl)methyl]-2-(4-methylpiperazin-1-yl)ethanamine (PubChem CID 82764642) has the molecular formula C16H22ClN3O and a molecular weight of 307.82 g/mol. Its IUPAC name is N-[(2-chloro-1-benzofuran-3-yl)methyl]-2-(4-methylpiperazin-1-yl)ethanamine.

Molecular Properties

Compound NameN-[(2-chloro-1-benzofuran-3-yl)methyl]-2-(4-methylpiperazin-1-yl)ethanamine
PubChem CID82764642
Molecular FormulaC16H22ClN3O
Molecular Weight307.82 g/mol
Exact Mass307.15
IUPAC NameN-[(2-chloro-1-benzofuran-3-yl)methyl]-2-(4-methylpiperazin-1-yl)ethanamine
SMILESCN1CCN(CCNCc2c(Cl)oc3ccccc23)CC1
InChIInChI=1S/C16H22ClN3O/c1-19-8-10-20(11-9-19)7-6-18-12-14-13-4-2-3-5-15(13)21-16(14)17/h2-5,18H,6-12H2,1H3
InChIKeyCDAAOQMBIXNZNW-UHFFFAOYSA-N
XLogP2.42
TPSA31.65 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.82
LogP ≤ 52.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

N-[(2-chloro-1-benzofuran-3-yl)methyl]-2-morpholin-4-ylethanamine
CID 82705234
N-[(2-chloro-1-benzofuran-3-yl)methyl]-2-methylsulfanylethanamine
CID 82705605
N-[(2-chloro-1-benzofuran-3-yl)methyl]-2-(2-methylpyrazol-3-yl)ethanamine
CID 104694498
N-[(2-chloro-1-benzofuran-3-yl)methyl]-2-cyclopropylethanamine
CID 82705158
3-[(2-chloro-1-benzofuran-3-yl)methylamino]propan-1-ol
CID 82705604
N-[(2-chloro-1-benzofuran-3-yl)methyl]-2-(4-methyl-1,2,4-triazol-3-yl)ethanamine
CID 82759810
3-[(2-chloro-1-benzofuran-3-yl)methylamino]-1-pyrrolidin-1-ylpropan-1-one
CID 82711670
N-[(2-chloro-1-benzofuran-3-yl)methyl]but-3-yn-1-amine
CID 82760375
N-[(2-chloro-1-benzofuran-3-yl)methyl]-2-cyclopentylethanamine
CID 82759724
N-[(2-chloro-1-benzofuran-3-yl)methyl]-N',N'-dimethylbutane-1,4-diamine
CID 82704885
4-[2-[(2-chloro-1-benzofuran-3-yl)methylamino]ethyl]phenol
CID 82711814
1-(2-chloro-1-benzofuran-3-yl)-N-methylmethanamine
CID 82704880

Frequently Asked Questions

What is the IUPAC name of N-[(2-chloro-1-benzofuran-3-yl)methyl]-2-(4-methylpiperazin-1-yl)ethanamine?
The IUPAC name of N-[(2-chloro-1-benzofuran-3-yl)methyl]-2-(4-methylpiperazin-1-yl)ethanamine (CID 82764642) is N-[(2-chloro-1-benzofuran-3-yl)methyl]-2-(4-methylpiperazin-1-yl)ethanamine.
What is the SMILES notation for N-[(2-chloro-1-benzofuran-3-yl)methyl]-2-(4-methylpiperazin-1-yl)ethanamine?
The canonical SMILES for N-[(2-chloro-1-benzofuran-3-yl)methyl]-2-(4-methylpiperazin-1-yl)ethanamine is CN1CCN(CCNCc2c(Cl)oc3ccccc23)CC1.
What is the InChIKey of N-[(2-chloro-1-benzofuran-3-yl)methyl]-2-(4-methylpiperazin-1-yl)ethanamine?
The InChIKey is CDAAOQMBIXNZNW-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22ClN3O/c1-19-8-10-20(11-9-19)7-6-18-12-14-13-4-2-3-5-15(13)21-16(14)17/h2-5,18H,6-12H2,1H3.
What are the key properties of N-[(2-chloro-1-benzofuran-3-yl)methyl]-2-(4-methylpiperazin-1-yl)ethanamine?
N-[(2-chloro-1-benzofuran-3-yl)methyl]-2-(4-methylpiperazin-1-yl)ethanamine has a molecular weight of 307.82 g/mol, XLogP of 2.42, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2-chloro-1-benzofuran-3-yl)methyl]-2-(4-methylpiperazin-1-yl)ethanamine is sourced from PubChem (CID 82764642), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).