3-amino-2-(aminomethyl)-1-[bis(1-hydroxyethyl)amino]propan-1-ol

C8H21N3O3 — CID 174240047

IUPAC3-amino-2-(aminomethyl)-1-[bis(1-hydroxyethyl)amino]propan-1-ol
SMILESCC(O)N(C(C)O)C(O)C(CN)CN
InChIInChI=1S/C8H21N3O3/c1-5(12)11(6(2)13)8(14)7(3-9)4-10/h5-8,12-14H,3-4,9-10H2,1-2H3
InChIKeyPEZGWMKGSJPLHZ-UHFFFAOYSA-N
MW207.27 g/mol
LogP-2.18
Rot. Bonds6

About 3-amino-2-(aminomethyl)-1-[bis(1-hydroxyethyl)amino]propan-1-ol

3-amino-2-(aminomethyl)-1-[bis(1-hydroxyethyl)amino]propan-1-ol (PubChem CID 174240047) has the molecular formula C8H21N3O3 and a molecular weight of 207.27 g/mol. Its IUPAC name is 3-amino-2-(aminomethyl)-1-[bis(1-hydroxyethyl)amino]propan-1-ol.

Molecular Properties

Compound Name3-amino-2-(aminomethyl)-1-[bis(1-hydroxyethyl)amino]propan-1-ol
PubChem CID174240047
Molecular FormulaC8H21N3O3
Molecular Weight207.27 g/mol
Exact Mass207.16
IUPAC Name3-amino-2-(aminomethyl)-1-[bis(1-hydroxyethyl)amino]propan-1-ol
SMILESCC(O)N(C(C)O)C(O)C(CN)CN
InChIInChI=1S/C8H21N3O3/c1-5(12)11(6(2)13)8(14)7(3-9)4-10/h5-8,12-14H,3-4,9-10H2,1-2H3
InChIKeyPEZGWMKGSJPLHZ-UHFFFAOYSA-N
XLogP-2.18
TPSA115.97 Ų
H-Bond Donors5
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500207.27
LogP ≤ 5-2.18
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

2-aminoethanol;1-[bis(1-hydroxyethyl)amino]ethanol
CID 173459729
(1S)-1-[bis[(1R)-1-hydroxyethyl]amino]propan-1-ol
CID 124562463
1-[bis(1-hydroxyethyl)amino]ethanol;iron
CID 87467389
aminomethyl-dihydroxy-methylphosphanium
CID 6395030
(3R)-3-(aminomethyl)pentan-2-ol
CID 141325021
1-[1-hydroxyethyl(propan-2-yl)amino]ethanol
CID 57090083
potassium;1-aminopropan-2-ol;hydroxide
CID 175114009
tetrakis(aminomethyl-dihydroxy-methylphosphanium);manganese;tetrahydrate
CID 6395069
1-[bis(1-hydroxyethyl)amino]-2-sulfanylethanol
CID 57313457
1-[1-bromoethyl(1-hydroxyethyl)amino]ethanol
CID 88510484
5-(aminomethyl)-2-methylheptan-4-ol
CID 65187754
2-(aminomethyl)-3-(dimethylamino)-4-methylpentan-1-ol
CID 102538635

Frequently Asked Questions

What is the IUPAC name of 3-amino-2-(aminomethyl)-1-[bis(1-hydroxyethyl)amino]propan-1-ol?
The IUPAC name of 3-amino-2-(aminomethyl)-1-[bis(1-hydroxyethyl)amino]propan-1-ol (CID 174240047) is 3-amino-2-(aminomethyl)-1-[bis(1-hydroxyethyl)amino]propan-1-ol.
What is the SMILES notation for 3-amino-2-(aminomethyl)-1-[bis(1-hydroxyethyl)amino]propan-1-ol?
The canonical SMILES for 3-amino-2-(aminomethyl)-1-[bis(1-hydroxyethyl)amino]propan-1-ol is CC(O)N(C(C)O)C(O)C(CN)CN.
What is the InChIKey of 3-amino-2-(aminomethyl)-1-[bis(1-hydroxyethyl)amino]propan-1-ol?
The InChIKey is PEZGWMKGSJPLHZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H21N3O3/c1-5(12)11(6(2)13)8(14)7(3-9)4-10/h5-8,12-14H,3-4,9-10H2,1-2H3.
What are the key properties of 3-amino-2-(aminomethyl)-1-[bis(1-hydroxyethyl)amino]propan-1-ol?
3-amino-2-(aminomethyl)-1-[bis(1-hydroxyethyl)amino]propan-1-ol has a molecular weight of 207.27 g/mol, XLogP of -2.18, 6 rotatable bonds, 5 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-2-(aminomethyl)-1-[bis(1-hydroxyethyl)amino]propan-1-ol is sourced from PubChem (CID 174240047), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).