3-[(4-amino-3-methyldibenzofuran-1-yl)-methylamino]propane-1,2-diol

C17H20N2O3 — CID 68826676

IUPAC3-[(4-amino-3-methyldibenzofuran-1-yl)-methylamino]propane-1,2-diol
SMILESCc1cc(N(C)CC(O)CO)c2c(oc3ccccc32)c1N
InChIInChI=1S/C17H20N2O3/c1-10-7-13(19(2)8-11(21)9-20)15-12-5-3-4-6-14(12)22-17(15)16(10)18/h3-7,11,20-21H,8-9,18H2,1-2H3
InChIKeyQQCBEMXCOHCDHD-UHFFFAOYSA-N
MW300.36 g/mol
LogP2.27
Rot. Bonds4

About 3-[(4-amino-3-methyldibenzofuran-1-yl)-methylamino]propane-1,2-diol

3-[(4-amino-3-methyldibenzofuran-1-yl)-methylamino]propane-1,2-diol (PubChem CID 68826676) has the molecular formula C17H20N2O3 and a molecular weight of 300.36 g/mol. Its IUPAC name is 3-[(4-amino-3-methyldibenzofuran-1-yl)-methylamino]propane-1,2-diol.

Molecular Properties

Compound Name3-[(4-amino-3-methyldibenzofuran-1-yl)-methylamino]propane-1,2-diol
PubChem CID68826676
Molecular FormulaC17H20N2O3
Molecular Weight300.36 g/mol
Exact Mass300.15
IUPAC Name3-[(4-amino-3-methyldibenzofuran-1-yl)-methylamino]propane-1,2-diol
SMILESCc1cc(N(C)CC(O)CO)c2c(oc3ccccc32)c1N
InChIInChI=1S/C17H20N2O3/c1-10-7-13(19(2)8-11(21)9-20)15-12-5-3-4-6-14(12)22-17(15)16(10)18/h3-7,11,20-21H,8-9,18H2,1-2H3
InChIKeyQQCBEMXCOHCDHD-UHFFFAOYSA-N
XLogP2.27
TPSA82.86 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.36
LogP ≤ 52.27
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

3-methyldibenzofuran-1,4-diamine
CID 68822096
2-[(4-amino-3-methyldibenzofuran-1-yl)amino]ethanol
CID 68822637
2-[(1-amino-2-methyldibenzofuran-4-yl)methylamino]ethanol
CID 86075075
1,3-di(propan-2-yl)dibenzofuran-4-amine
CID 58400957
11,23-dimethyl-9,21-dioxahexacyclo[11.11.0.02,10.03,8.014,22.015,20]tetracosa-1(13),2(10),3,5,7,11,14(22),15,17,19,23-undecaene
CID 144608278
(2R)-2-amino-2-(2-methyl-1-benzofuran-3-yl)ethanol
CID 130731754
4-phenyldibenzofuran-1-amine
CID 175743038
11-methyl-3,20-dioxapentacyclo[11.7.0.02,10.04,9.014,19]icosa-1(13),2(10),4,6,8,11,14,16,18-nonaene
CID 123841957
2-[[1-benzofuran-3-yl(methyl)amino]methyl]-3-methylbutan-1-ol
CID 115252002
2,4-di(propan-2-yl)dibenzofuran-1-amine;ethane
CID 144650095
2,4-bis(prop-1-en-2-yl)dibenzofuran-1-amine
CID 58401033
3-methoxydibenzofuran-1,4-diamine
CID 68825275

Frequently Asked Questions

What is the IUPAC name of 3-[(4-amino-3-methyldibenzofuran-1-yl)-methylamino]propane-1,2-diol?
The IUPAC name of 3-[(4-amino-3-methyldibenzofuran-1-yl)-methylamino]propane-1,2-diol (CID 68826676) is 3-[(4-amino-3-methyldibenzofuran-1-yl)-methylamino]propane-1,2-diol.
What is the SMILES notation for 3-[(4-amino-3-methyldibenzofuran-1-yl)-methylamino]propane-1,2-diol?
The canonical SMILES for 3-[(4-amino-3-methyldibenzofuran-1-yl)-methylamino]propane-1,2-diol is Cc1cc(N(C)CC(O)CO)c2c(oc3ccccc32)c1N.
What is the InChIKey of 3-[(4-amino-3-methyldibenzofuran-1-yl)-methylamino]propane-1,2-diol?
The InChIKey is QQCBEMXCOHCDHD-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20N2O3/c1-10-7-13(19(2)8-11(21)9-20)15-12-5-3-4-6-14(12)22-17(15)16(10)18/h3-7,11,20-21H,8-9,18H2,1-2H3.
What are the key properties of 3-[(4-amino-3-methyldibenzofuran-1-yl)-methylamino]propane-1,2-diol?
3-[(4-amino-3-methyldibenzofuran-1-yl)-methylamino]propane-1,2-diol has a molecular weight of 300.36 g/mol, XLogP of 2.27, 4 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(4-amino-3-methyldibenzofuran-1-yl)-methylamino]propane-1,2-diol is sourced from PubChem (CID 68826676), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).