2-[(5-amino-2,3-dihydro-1H-inden-1-yl)amino]propane-1,3-diol

C12H18N2O2 — CID 79740783

IUPAC2-[(5-amino-2,3-dihydro-1H-inden-1-yl)amino]propane-1,3-diol
SMILESNc1ccc2c(c1)CCC2NC(CO)CO
InChIInChI=1S/C12H18N2O2/c13-9-2-3-11-8(5-9)1-4-12(11)14-10(6-15)7-16/h2-3,5,10,12,14-16H,1,4,6-7,13H2
InChIKeyCDAXZUDUQCNAPH-UHFFFAOYSA-N
MW222.29 g/mol
LogP0.20
Rot. Bonds4

About 2-[(5-amino-2,3-dihydro-1H-inden-1-yl)amino]propane-1,3-diol

2-[(5-amino-2,3-dihydro-1H-inden-1-yl)amino]propane-1,3-diol (PubChem CID 79740783) has the molecular formula C12H18N2O2 and a molecular weight of 222.29 g/mol. Its IUPAC name is 2-[(5-amino-2,3-dihydro-1H-inden-1-yl)amino]propane-1,3-diol.

Molecular Properties

Compound Name2-[(5-amino-2,3-dihydro-1H-inden-1-yl)amino]propane-1,3-diol
PubChem CID79740783
Molecular FormulaC12H18N2O2
Molecular Weight222.29 g/mol
Exact Mass222.14
IUPAC Name2-[(5-amino-2,3-dihydro-1H-inden-1-yl)amino]propane-1,3-diol
SMILESNc1ccc2c(c1)CCC2NC(CO)CO
InChIInChI=1S/C12H18N2O2/c13-9-2-3-11-8(5-9)1-4-12(11)14-10(6-15)7-16/h2-3,5,10,12,14-16H,1,4,6-7,13H2
InChIKeyCDAXZUDUQCNAPH-UHFFFAOYSA-N
XLogP0.20
TPSA78.51 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500222.29
LogP ≤ 50.20
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

3-[(5-amino-2,3-dihydro-1H-inden-1-yl)amino]-4-methylpentan-1-ol
CID 106348823
2-(2,3-dihydro-1H-inden-1-ylamino)propane-1,3-diol
CID 65315582
1-N-pentan-3-yl-1,2,3,4-tetrahydronaphthalene-1,6-diamine
CID 116650654
(2R)-2-[(5-methyl-2,3-dihydro-1H-inden-1-yl)amino]butan-1-ol
CID 103922391
1-N-[(1S)-1-phenylethyl]-2,3-dihydro-1H-indene-1,5-diamine
CID 81351089
2-[(6-hydroxy-1,2,3,4-tetrahydronaphthalen-1-yl)amino]propane-1,3-diol
CID 65310523
1-N-(1-methylsulfonylpropan-2-yl)-2,3-dihydro-1H-indene-1,5-diamine
CID 79741972
1-N-(1-methoxypropan-2-yl)-2,3-dihydro-1H-indene-1,5-diamine
CID 79735935
(2S)-2-[(5-fluoro-2,3-dihydro-1H-inden-1-yl)amino]butan-1-ol
CID 104980476
1-N-[1-(4-chlorophenyl)ethyl]-2,3-dihydro-1H-indene-1,5-diamine
CID 79724744
tert-butyl N-[2-[(5-amino-2,3-dihydro-1H-inden-1-yl)amino]butyl]carbamate
CID 107251370
[4-[[(5-amino-2,3-dihydro-1H-inden-1-yl)amino]methyl]phenyl]methanol
CID 107230271

Frequently Asked Questions

What is the IUPAC name of 2-[(5-amino-2,3-dihydro-1H-inden-1-yl)amino]propane-1,3-diol?
The IUPAC name of 2-[(5-amino-2,3-dihydro-1H-inden-1-yl)amino]propane-1,3-diol (CID 79740783) is 2-[(5-amino-2,3-dihydro-1H-inden-1-yl)amino]propane-1,3-diol.
What is the SMILES notation for 2-[(5-amino-2,3-dihydro-1H-inden-1-yl)amino]propane-1,3-diol?
The canonical SMILES for 2-[(5-amino-2,3-dihydro-1H-inden-1-yl)amino]propane-1,3-diol is Nc1ccc2c(c1)CCC2NC(CO)CO.
What is the InChIKey of 2-[(5-amino-2,3-dihydro-1H-inden-1-yl)amino]propane-1,3-diol?
The InChIKey is CDAXZUDUQCNAPH-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18N2O2/c13-9-2-3-11-8(5-9)1-4-12(11)14-10(6-15)7-16/h2-3,5,10,12,14-16H,1,4,6-7,13H2.
What are the key properties of 2-[(5-amino-2,3-dihydro-1H-inden-1-yl)amino]propane-1,3-diol?
2-[(5-amino-2,3-dihydro-1H-inden-1-yl)amino]propane-1,3-diol has a molecular weight of 222.29 g/mol, XLogP of 0.20, 4 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(5-amino-2,3-dihydro-1H-inden-1-yl)amino]propane-1,3-diol is sourced from PubChem (CID 79740783), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).