3-[(2-aminoethylamino)methyl]-3-[bis(1-hydroxyethyl)amino]pentane-2,4-diol

C12H29N3O4 — CID 23460440

IUPAC3-[(2-aminoethylamino)methyl]-3-[bis(1-hydroxyethyl)amino]pentane-2,4-diol
SMILESCC(O)N(C(C)O)C(CNCCN)(C(C)O)C(C)O
InChIInChI=1S/C12H29N3O4/c1-8(16)12(9(2)17,7-14-6-5-13)15(10(3)18)11(4)19/h8-11,14,16-19H,5-7,13H2,1-4H3
InChIKeyCAJWLYVWNFSEAW-UHFFFAOYSA-N
MW279.38 g/mol
LogP-1.99
Rot. Bonds9

About 3-[(2-aminoethylamino)methyl]-3-[bis(1-hydroxyethyl)amino]pentane-2,4-diol

3-[(2-aminoethylamino)methyl]-3-[bis(1-hydroxyethyl)amino]pentane-2,4-diol (PubChem CID 23460440) has the molecular formula C12H29N3O4 and a molecular weight of 279.38 g/mol. Its IUPAC name is 3-[(2-aminoethylamino)methyl]-3-[bis(1-hydroxyethyl)amino]pentane-2,4-diol.

Molecular Properties

Compound Name3-[(2-aminoethylamino)methyl]-3-[bis(1-hydroxyethyl)amino]pentane-2,4-diol
PubChem CID23460440
Molecular FormulaC12H29N3O4
Molecular Weight279.38 g/mol
Exact Mass279.22
IUPAC Name3-[(2-aminoethylamino)methyl]-3-[bis(1-hydroxyethyl)amino]pentane-2,4-diol
SMILESCC(O)N(C(C)O)C(CNCCN)(C(C)O)C(C)O
InChIInChI=1S/C12H29N3O4/c1-8(16)12(9(2)17,7-14-6-5-13)15(10(3)18)11(4)19/h8-11,14,16-19H,5-7,13H2,1-4H3
InChIKeyCAJWLYVWNFSEAW-UHFFFAOYSA-N
XLogP-1.99
TPSA122.21 Ų
H-Bond Donors6
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms19
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500279.38
LogP ≤ 5-1.99
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

4-Amino-3-[(4-hydroxy-2-methylbutan-2-yl)amino]-3-methylbutan-2-ol
CID 17799747
3-[(2-Aminoethylamino)methyl]-3-[bis(2-hydroxyethyl)amino]pentane-1,5-diol
CID 18702436
1-[1-(2-Hydroxypropyl)-2-methylpiperazin-2-yl]propan-2-ol
CID 22593184
3-(4-Aminobutylamino)-3-ethylpentan-2-ol
CID 53787362
1-Amino-2-[(1,3-dihydroxy-2-methylpropan-2-yl)amino]-2-ethylpropane-1,3-diol
CID 54069004
2-[(1-Amino-1,3-dihydroxy-2-methylpropan-2-yl)amino]-2-ethylpropane-1,3-diol
CID 57004602
1-Amino-2-[bis(1-hydroxyethyl)amino]-2-ethylbutan-1-ol
CID 57035539
1-Amino-2-ethyl-2-[(1-hydroxy-2-methylpropan-2-yl)amino]propane-1,3-diol
CID 57193948
2-Amino-1-[bis(1-hydroxyethyl)amino]-2-ethylpropane-1,3-diol
CID 57286378
3-Amino-2-(2-aminoethyl)-2-(2-aminoethylamino)butane-1,3-diol
CID 57308265
4-Amino-1-[(1-hydroxy-2-methylpropan-2-yl)amino]-4-methylpentan-2-ol
CID 58308947
4-Amino-1-(2-hydroxyethylamino)-4-methylpentan-2-ol
CID 58308949

Frequently Asked Questions

What is the IUPAC name of 3-[(2-aminoethylamino)methyl]-3-[bis(1-hydroxyethyl)amino]pentane-2,4-diol?
The IUPAC name of 3-[(2-aminoethylamino)methyl]-3-[bis(1-hydroxyethyl)amino]pentane-2,4-diol (CID 23460440) is 3-[(2-aminoethylamino)methyl]-3-[bis(1-hydroxyethyl)amino]pentane-2,4-diol.
What is the SMILES notation for 3-[(2-aminoethylamino)methyl]-3-[bis(1-hydroxyethyl)amino]pentane-2,4-diol?
The canonical SMILES for 3-[(2-aminoethylamino)methyl]-3-[bis(1-hydroxyethyl)amino]pentane-2,4-diol is CC(O)N(C(C)O)C(CNCCN)(C(C)O)C(C)O.
What is the InChIKey of 3-[(2-aminoethylamino)methyl]-3-[bis(1-hydroxyethyl)amino]pentane-2,4-diol?
The InChIKey is CAJWLYVWNFSEAW-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H29N3O4/c1-8(16)12(9(2)17,7-14-6-5-13)15(10(3)18)11(4)19/h8-11,14,16-19H,5-7,13H2,1-4H3.
What are the key properties of 3-[(2-aminoethylamino)methyl]-3-[bis(1-hydroxyethyl)amino]pentane-2,4-diol?
3-[(2-aminoethylamino)methyl]-3-[bis(1-hydroxyethyl)amino]pentane-2,4-diol has a molecular weight of 279.38 g/mol, XLogP of -1.99, 9 rotatable bonds, 6 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2-aminoethylamino)methyl]-3-[bis(1-hydroxyethyl)amino]pentane-2,4-diol is sourced from PubChem (CID 23460440), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).