3-[(2-aminoethylamino)methyl]-3-[bis(2-hydroxyethyl)amino]pentane-1,5-diol

C12H29N3O4 — CID 18702436

IUPAC3-[(2-aminoethylamino)methyl]-3-[bis(2-hydroxyethyl)amino]pentane-1,5-diol
SMILESNCCNCC(CCO)(CCO)N(CCO)CCO
InChIInChI=1S/C12H29N3O4/c13-3-4-14-11-12(1-7-16,2-8-17)15(5-9-18)6-10-19/h14,16-19H,1-11,13H2
InChIKeyFBZROPNHRHLMJV-UHFFFAOYSA-N
MW279.38 g/mol
LogP-2.68
Rot. Bonds13

About 3-[(2-aminoethylamino)methyl]-3-[bis(2-hydroxyethyl)amino]pentane-1,5-diol

3-[(2-aminoethylamino)methyl]-3-[bis(2-hydroxyethyl)amino]pentane-1,5-diol (PubChem CID 18702436) has the molecular formula C12H29N3O4 and a molecular weight of 279.38 g/mol. Its IUPAC name is 3-[(2-aminoethylamino)methyl]-3-[bis(2-hydroxyethyl)amino]pentane-1,5-diol.

Molecular Properties

Compound Name3-[(2-aminoethylamino)methyl]-3-[bis(2-hydroxyethyl)amino]pentane-1,5-diol
PubChem CID18702436
Molecular FormulaC12H29N3O4
Molecular Weight279.38 g/mol
Exact Mass279.22
IUPAC Name3-[(2-aminoethylamino)methyl]-3-[bis(2-hydroxyethyl)amino]pentane-1,5-diol
SMILESNCCNCC(CCO)(CCO)N(CCO)CCO
InChIInChI=1S/C12H29N3O4/c13-3-4-14-11-12(1-7-16,2-8-17)15(5-9-18)6-10-19/h14,16-19H,1-11,13H2
InChIKeyFBZROPNHRHLMJV-UHFFFAOYSA-N
XLogP-2.68
TPSA122.21 Ų
H-Bond Donors6
H-Bond Acceptors7
Rotatable Bonds13
Heavy Atoms19
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500279.38
LogP ≤ 5-2.68
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-[(2-aminoethylamino)methyl]-3-[bis(2-hydroxyethyl)amino]pentane-1,5-diol?
The IUPAC name of 3-[(2-aminoethylamino)methyl]-3-[bis(2-hydroxyethyl)amino]pentane-1,5-diol (CID 18702436) is 3-[(2-aminoethylamino)methyl]-3-[bis(2-hydroxyethyl)amino]pentane-1,5-diol.
What is the SMILES notation for 3-[(2-aminoethylamino)methyl]-3-[bis(2-hydroxyethyl)amino]pentane-1,5-diol?
The canonical SMILES for 3-[(2-aminoethylamino)methyl]-3-[bis(2-hydroxyethyl)amino]pentane-1,5-diol is NCCNCC(CCO)(CCO)N(CCO)CCO.
What is the InChIKey of 3-[(2-aminoethylamino)methyl]-3-[bis(2-hydroxyethyl)amino]pentane-1,5-diol?
The InChIKey is FBZROPNHRHLMJV-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H29N3O4/c13-3-4-14-11-12(1-7-16,2-8-17)15(5-9-18)6-10-19/h14,16-19H,1-11,13H2.
What are the key properties of 3-[(2-aminoethylamino)methyl]-3-[bis(2-hydroxyethyl)amino]pentane-1,5-diol?
3-[(2-aminoethylamino)methyl]-3-[bis(2-hydroxyethyl)amino]pentane-1,5-diol has a molecular weight of 279.38 g/mol, XLogP of -2.68, 13 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(2-hydroxyethyl)amino]pentane-1,5-diol is sourced from PubChem (CID 18702436), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).