N-[(4-methylpiperazin-2-yl)methyl]-2,3-dihydro-1-benzofuran-5-amine

C14H21N3O — CID 115238582

IUPACN-[(4-methylpiperazin-2-yl)methyl]-2,3-dihydro-1-benzofuran-5-amine
SMILESCN1CCNC(CNc2ccc3c(c2)CCO3)C1
InChIInChI=1S/C14H21N3O/c1-17-6-5-15-13(10-17)9-16-12-2-3-14-11(8-12)4-7-18-14/h2-3,8,13,15-16H,4-7,9-10H2,1H3
InChIKeyCVTAYTSISQEGPP-UHFFFAOYSA-N
MW247.34 g/mol
LogP0.94
Rot. Bonds3

About N-[(4-methylpiperazin-2-yl)methyl]-2,3-dihydro-1-benzofuran-5-amine

N-[(4-methylpiperazin-2-yl)methyl]-2,3-dihydro-1-benzofuran-5-amine (PubChem CID 115238582) has the molecular formula C14H21N3O and a molecular weight of 247.34 g/mol. Its IUPAC name is N-[(4-methylpiperazin-2-yl)methyl]-2,3-dihydro-1-benzofuran-5-amine.

Molecular Properties

Compound NameN-[(4-methylpiperazin-2-yl)methyl]-2,3-dihydro-1-benzofuran-5-amine
PubChem CID115238582
Molecular FormulaC14H21N3O
Molecular Weight247.34 g/mol
Exact Mass247.17
IUPAC NameN-[(4-methylpiperazin-2-yl)methyl]-2,3-dihydro-1-benzofuran-5-amine
SMILESCN1CCNC(CNc2ccc3c(c2)CCO3)C1
InChIInChI=1S/C14H21N3O/c1-17-6-5-15-13(10-17)9-16-12-2-3-14-11(8-12)4-7-18-14/h2-3,8,13,15-16H,4-7,9-10H2,1H3
InChIKeyCVTAYTSISQEGPP-UHFFFAOYSA-N
XLogP0.94
TPSA36.53 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500247.34
LogP ≤ 50.94
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}

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Related Compounds

N-[(4-methylpiperazin-2-yl)methyl]naphthalen-2-amine
CID 115238597
N-(3,4-dihydro-2H-pyran-2-ylmethyl)-2,3-dihydro-1-benzofuran-5-amine
CID 62064568
N-(1H-pyrrol-3-ylmethyl)-2,3-dihydro-1-benzofuran-5-amine
CID 66408734
N-(2-methylpropyl)-2,3-dihydro-1-benzofuran-5-amine
CID 43732657
N-[(1-methyl-2,3-dihydroindol-5-yl)methyl]-2,3-dihydro-1-benzofuran-5-amine
CID 62097571
N'-tert-butyl-N-(2,3-dihydro-1-benzofuran-5-yl)ethane-1,2-diamine
CID 107445174
N'-(2,3-dihydro-1-benzofuran-5-yl)-N-methylbutane-1,4-diamine
CID 115201733
N'-(2,3-dihydro-1-benzofuran-5-yl)-N-methylpropane-1,3-diamine
CID 115197732
N-(2-piperidin-3-ylethyl)-2,3-dihydro-1-benzofuran-5-amine
CID 115211290
2-[(2,3-dihydro-1-benzofuran-5-ylamino)methyl]-2-ethylbutan-1-ol
CID 81412771
N-(piperazin-1-ylmethyl)-3,4-dihydro-2H-chromen-6-amine
CID 115229797
N-[[1-(aminomethyl)cyclopropyl]methyl]-2,3-dihydro-1-benzofuran-5-amine
CID 115243911

Frequently Asked Questions

What is the IUPAC name of N-[(4-methylpiperazin-2-yl)methyl]-2,3-dihydro-1-benzofuran-5-amine?
The IUPAC name of N-[(4-methylpiperazin-2-yl)methyl]-2,3-dihydro-1-benzofuran-5-amine (CID 115238582) is N-[(4-methylpiperazin-2-yl)methyl]-2,3-dihydro-1-benzofuran-5-amine.
What is the SMILES notation for N-[(4-methylpiperazin-2-yl)methyl]-2,3-dihydro-1-benzofuran-5-amine?
The canonical SMILES for N-[(4-methylpiperazin-2-yl)methyl]-2,3-dihydro-1-benzofuran-5-amine is CN1CCNC(CNc2ccc3c(c2)CCO3)C1.
What is the InChIKey of N-[(4-methylpiperazin-2-yl)methyl]-2,3-dihydro-1-benzofuran-5-amine?
The InChIKey is CVTAYTSISQEGPP-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21N3O/c1-17-6-5-15-13(10-17)9-16-12-2-3-14-11(8-12)4-7-18-14/h2-3,8,13,15-16H,4-7,9-10H2,1H3.
What are the key properties of N-[(4-methylpiperazin-2-yl)methyl]-2,3-dihydro-1-benzofuran-5-amine?
N-[(4-methylpiperazin-2-yl)methyl]-2,3-dihydro-1-benzofuran-5-amine has a molecular weight of 247.34 g/mol, XLogP of 0.94, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4-methylpiperazin-2-yl)methyl]-2,3-dihydro-1-benzofuran-5-amine is sourced from PubChem (CID 115238582), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).