1-amino-3-(2,3-dihydro-1-benzofuran-5-ylmethylamino)propan-2-ol

C12H18N2O2 — CID 115121424

IUPAC1-amino-3-(2,3-dihydro-1-benzofuran-5-ylmethylamino)propan-2-ol
SMILESNCC(O)CNCc1ccc2c(c1)CCO2
InChIInChI=1S/C12H18N2O2/c13-6-11(15)8-14-7-9-1-2-12-10(5-9)3-4-16-12/h1-2,5,11,14-15H,3-4,6-8,13H2
InChIKeyICFAELXLRRNRLY-UHFFFAOYSA-N
MW222.29 g/mol
LogP0.03
Rot. Bonds5

About 1-amino-3-(2,3-dihydro-1-benzofuran-5-ylmethylamino)propan-2-ol

1-amino-3-(2,3-dihydro-1-benzofuran-5-ylmethylamino)propan-2-ol (PubChem CID 115121424) has the molecular formula C12H18N2O2 and a molecular weight of 222.29 g/mol. Its IUPAC name is 1-amino-3-(2,3-dihydro-1-benzofuran-5-ylmethylamino)propan-2-ol.

Molecular Properties

Compound Name1-amino-3-(2,3-dihydro-1-benzofuran-5-ylmethylamino)propan-2-ol
PubChem CID115121424
Molecular FormulaC12H18N2O2
Molecular Weight222.29 g/mol
Exact Mass222.14
IUPAC Name1-amino-3-(2,3-dihydro-1-benzofuran-5-ylmethylamino)propan-2-ol
SMILESNCC(O)CNCc1ccc2c(c1)CCO2
InChIInChI=1S/C12H18N2O2/c13-6-11(15)8-14-7-9-1-2-12-10(5-9)3-4-16-12/h1-2,5,11,14-15H,3-4,6-8,13H2
InChIKeyICFAELXLRRNRLY-UHFFFAOYSA-N
XLogP0.03
TPSA67.51 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500222.29
LogP ≤ 50.03
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anisol_B(2)', 'substructure': 'N/A'}

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Related Compounds

[4-[(2,3-dihydro-1-benzofuran-5-ylmethylamino)methyl]phenyl]methanamine
CID 115213219
1-amino-3-(2,3-dihydro-1-benzofuran-5-ylamino)propan-2-ol
CID 115121170
N-(2,3-dihydro-1-benzofuran-5-ylmethyl)-3-methyl-2-propan-2-ylbutan-1-amine
CID 102904175
(2,3-dihydro-1-benzofuran-5-ylmethylamino)methanethiol
CID 59518007
3-[(2,3-dihydro-1-benzofuran-5-ylmethylamino)methyl]-5-methylhexan-1-ol
CID 111498606
3-(2,3-dihydro-1-benzofuran-5-ylmethylamino)propanoic acid
CID 43804240
3-amino-4-(3,4-dihydro-2H-chromen-6-ylmethylamino)butanoic acid
CID 115241690
N-(2,3-dihydro-1-benzofuran-5-ylmethyl)-3-methyl-2-pyrrolidin-1-ylbutan-1-amine
CID 43804204
4-[(2,3-dihydro-1-benzofuran-5-ylmethylamino)methyl]-N,N-dimethylaniline
CID 43804179
3-[(2,3-dihydro-1-benzofuran-5-ylmethylamino)methyl]pentan-3-ol
CID 62060184
N-(2,3-dihydro-1-benzofuran-5-ylmethyl)-2,2,3-trimethylbutan-1-amine
CID 102609948
4-(2,3-dihydro-1-benzofuran-5-ylmethylamino)butan-2-one
CID 115235717

Frequently Asked Questions

What is the IUPAC name of 1-amino-3-(2,3-dihydro-1-benzofuran-5-ylmethylamino)propan-2-ol?
The IUPAC name of 1-amino-3-(2,3-dihydro-1-benzofuran-5-ylmethylamino)propan-2-ol (CID 115121424) is 1-amino-3-(2,3-dihydro-1-benzofuran-5-ylmethylamino)propan-2-ol.
What is the SMILES notation for 1-amino-3-(2,3-dihydro-1-benzofuran-5-ylmethylamino)propan-2-ol?
The canonical SMILES for 1-amino-3-(2,3-dihydro-1-benzofuran-5-ylmethylamino)propan-2-ol is NCC(O)CNCc1ccc2c(c1)CCO2.
What is the InChIKey of 1-amino-3-(2,3-dihydro-1-benzofuran-5-ylmethylamino)propan-2-ol?
The InChIKey is ICFAELXLRRNRLY-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18N2O2/c13-6-11(15)8-14-7-9-1-2-12-10(5-9)3-4-16-12/h1-2,5,11,14-15H,3-4,6-8,13H2.
What are the key properties of 1-amino-3-(2,3-dihydro-1-benzofuran-5-ylmethylamino)propan-2-ol?
1-amino-3-(2,3-dihydro-1-benzofuran-5-ylmethylamino)propan-2-ol has a molecular weight of 222.29 g/mol, XLogP of 0.03, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-amino-3-(2,3-dihydro-1-benzofuran-5-ylmethylamino)propan-2-ol is sourced from PubChem (CID 115121424), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).