3-[(4-methylpiperazin-1-yl)methyl]-1-benzofuran-5-amine

C14H19N3O — CID 117174210

IUPAC3-[(4-methylpiperazin-1-yl)methyl]-1-benzofuran-5-amine
SMILESCN1CCN(Cc2coc3ccc(N)cc23)CC1
InChIInChI=1S/C14H19N3O/c1-16-4-6-17(7-5-16)9-11-10-18-14-3-2-12(15)8-13(11)14/h2-3,8,10H,4-7,9,15H2,1H3
InChIKeyKVXPDUVSTGYFIO-UHFFFAOYSA-N
MW245.33 g/mol
LogP1.76
Rot. Bonds2

About 3-[(4-methylpiperazin-1-yl)methyl]-1-benzofuran-5-amine

3-[(4-methylpiperazin-1-yl)methyl]-1-benzofuran-5-amine (PubChem CID 117174210) has the molecular formula C14H19N3O and a molecular weight of 245.33 g/mol. Its IUPAC name is 3-[(4-methylpiperazin-1-yl)methyl]-1-benzofuran-5-amine.

Molecular Properties

Compound Name3-[(4-methylpiperazin-1-yl)methyl]-1-benzofuran-5-amine
PubChem CID117174210
Molecular FormulaC14H19N3O
Molecular Weight245.33 g/mol
Exact Mass245.15
IUPAC Name3-[(4-methylpiperazin-1-yl)methyl]-1-benzofuran-5-amine
SMILESCN1CCN(Cc2coc3ccc(N)cc23)CC1
InChIInChI=1S/C14H19N3O/c1-16-4-6-17(7-5-16)9-11-10-18-14-3-2-12(15)8-13(11)14/h2-3,8,10H,4-7,9,15H2,1H3
InChIKeyKVXPDUVSTGYFIO-UHFFFAOYSA-N
XLogP1.76
TPSA45.64 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500245.33
LogP ≤ 51.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

1-[(5-fluoro-1-benzofuran-3-yl)methyl]-4-methylpiperazine
CID 117174212
5-amino-2-[(4-methylpiperazin-1-yl)methyl]phenol
CID 117219401
3-chloro-4-[(4-methylpiperazin-1-yl)methyl]aniline
CID 28721933
1-ethyl-3-[(4-methylpiperazin-1-yl)methyl]indol-5-amine
CID 117175503
3-[(dimethylamino)methyl]-1-benzofuran-5-amine
CID 84662693
3-fluoro-1-benzofuran-5-amine
CID 105429508
2-[(4,7-dimethyl-1,4,7-triazonan-1-yl)methyl]aniline
CID 12973962
1-(1-benzofuran-3-ylmethyl)pyrrolidine
CID 67148297
3-(azepan-1-ylmethyl)-1-methylindol-5-amine
CID 68608626
4-bromo-3-[(4-propylpiperazin-1-yl)methyl]aniline
CID 113281279
5-methoxy-2-[(4-methylpiperazin-1-yl)methyl]aniline
CID 59353063
1-methyl-3-(piperazin-1-ylmethyl)indol-5-amine
CID 117174991

Frequently Asked Questions

What is the IUPAC name of 3-[(4-methylpiperazin-1-yl)methyl]-1-benzofuran-5-amine?
The IUPAC name of 3-[(4-methylpiperazin-1-yl)methyl]-1-benzofuran-5-amine (CID 117174210) is 3-[(4-methylpiperazin-1-yl)methyl]-1-benzofuran-5-amine.
What is the SMILES notation for 3-[(4-methylpiperazin-1-yl)methyl]-1-benzofuran-5-amine?
The canonical SMILES for 3-[(4-methylpiperazin-1-yl)methyl]-1-benzofuran-5-amine is CN1CCN(Cc2coc3ccc(N)cc23)CC1.
What is the InChIKey of 3-[(4-methylpiperazin-1-yl)methyl]-1-benzofuran-5-amine?
The InChIKey is KVXPDUVSTGYFIO-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19N3O/c1-16-4-6-17(7-5-16)9-11-10-18-14-3-2-12(15)8-13(11)14/h2-3,8,10H,4-7,9,15H2,1H3.
What are the key properties of 3-[(4-methylpiperazin-1-yl)methyl]-1-benzofuran-5-amine?
3-[(4-methylpiperazin-1-yl)methyl]-1-benzofuran-5-amine has a molecular weight of 245.33 g/mol, XLogP of 1.76, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(4-methylpiperazin-1-yl)methyl]-1-benzofuran-5-amine is sourced from PubChem (CID 117174210), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).