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

C13H18N2O2 — CID 115249248

IUPACN-[[3-(aminomethyl)oxetan-3-yl]methyl]-2,3-dihydro-1-benzofuran-5-amine
SMILESNCC1(CNc2ccc3c(c2)CCO3)COC1
InChIInChI=1S/C13H18N2O2/c14-6-13(8-16-9-13)7-15-11-1-2-12-10(5-11)3-4-17-12/h1-2,5,15H,3-4,6-9,14H2
InChIKeyPFTHHHADALPSHW-UHFFFAOYSA-N
MW234.30 g/mol
LogP1.01
Rot. Bonds4

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

N-[[3-(aminomethyl)oxetan-3-yl]methyl]-2,3-dihydro-1-benzofuran-5-amine (PubChem CID 115249248) has the molecular formula C13H18N2O2 and a molecular weight of 234.30 g/mol. Its IUPAC name is N-[[3-(aminomethyl)oxetan-3-yl]methyl]-2,3-dihydro-1-benzofuran-5-amine.

Molecular Properties

Compound NameN-[[3-(aminomethyl)oxetan-3-yl]methyl]-2,3-dihydro-1-benzofuran-5-amine
PubChem CID115249248
Molecular FormulaC13H18N2O2
Molecular Weight234.30 g/mol
Exact Mass234.14
IUPAC NameN-[[3-(aminomethyl)oxetan-3-yl]methyl]-2,3-dihydro-1-benzofuran-5-amine
SMILESNCC1(CNc2ccc3c(c2)CCO3)COC1
InChIInChI=1S/C13H18N2O2/c14-6-13(8-16-9-13)7-15-11-1-2-12-10(5-11)3-4-17-12/h1-2,5,15H,3-4,6-9,14H2
InChIKeyPFTHHHADALPSHW-UHFFFAOYSA-N
XLogP1.01
TPSA56.51 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500234.30
LogP ≤ 51.01
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-[[1-(aminomethyl)cyclopropyl]methyl]-2,3-dihydro-1-benzofuran-5-amine
CID 115243911
[1-[(2,3-dihydro-1-benzofuran-5-ylamino)methyl]cyclohexyl]methanol
CID 81412695
1-[(2,3-dihydro-1-benzofuran-5-ylamino)methyl]cyclopropane-1-carbonitrile
CID 115242014
[3-(2,3-dihydro-1-benzofuran-5-yl)oxetan-3-yl]methanamine
CID 116829665
1-amino-3-(2,3-dihydro-1-benzofuran-5-ylamino)propan-2-ol
CID 115121170
N-[[1-(methylaminomethyl)cyclopropyl]methyl]-3,4-dihydro-2H-chromen-6-amine
CID 115244530
2-[3-(2,3-dihydro-1-benzofuran-5-yl)oxetan-3-yl]-2-methylpropan-1-amine
CID 116869948
2-[1-(aminomethyl)cyclohexyl]-N-(2,3-dihydro-1-benzofuran-5-yl)acetamide
CID 104677727
N-(2-methylpropyl)-2,3-dihydro-1-benzofuran-5-amine
CID 43732657
[1-(2,3-dihydro-1-benzofuran-5-ylmethyl)cyclopropyl]methanamine
CID 116929020
2-amino-3-(2,3-dihydro-1-benzofuran-5-ylamino)propan-1-ol
CID 115120331
N'-(2,3-dihydro-1-benzofuran-5-yl)-N-methylpropane-1,3-diamine
CID 115197732

Frequently Asked Questions

What is the IUPAC name of N-[[3-(aminomethyl)oxetan-3-yl]methyl]-2,3-dihydro-1-benzofuran-5-amine?
The IUPAC name of N-[[3-(aminomethyl)oxetan-3-yl]methyl]-2,3-dihydro-1-benzofuran-5-amine (CID 115249248) is N-[[3-(aminomethyl)oxetan-3-yl]methyl]-2,3-dihydro-1-benzofuran-5-amine.
What is the SMILES notation for N-[[3-(aminomethyl)oxetan-3-yl]methyl]-2,3-dihydro-1-benzofuran-5-amine?
The canonical SMILES for N-[[3-(aminomethyl)oxetan-3-yl]methyl]-2,3-dihydro-1-benzofuran-5-amine is NCC1(CNc2ccc3c(c2)CCO3)COC1.
What is the InChIKey of N-[[3-(aminomethyl)oxetan-3-yl]methyl]-2,3-dihydro-1-benzofuran-5-amine?
The InChIKey is PFTHHHADALPSHW-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18N2O2/c14-6-13(8-16-9-13)7-15-11-1-2-12-10(5-11)3-4-17-12/h1-2,5,15H,3-4,6-9,14H2.
What are the key properties of N-[[3-(aminomethyl)oxetan-3-yl]methyl]-2,3-dihydro-1-benzofuran-5-amine?
N-[[3-(aminomethyl)oxetan-3-yl]methyl]-2,3-dihydro-1-benzofuran-5-amine has a molecular weight of 234.30 g/mol, XLogP of 1.01, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[3-(aminomethyl)oxetan-3-yl]methyl]-2,3-dihydro-1-benzofuran-5-amine is sourced from PubChem (CID 115249248), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).