3,3-diamino-4,4-bis(2-hydroxyethyl)-5-propylheptane-1,7-diol

C14H32N2O4 — CID 151339735

IUPAC3,3-diamino-4,4-bis(2-hydroxyethyl)-5-propylheptane-1,7-diol
SMILESCCCC(CCO)C(CCO)(CCO)C(N)(N)CCO
InChIInChI=1S/C14H32N2O4/c1-2-3-12(4-8-17)13(5-9-18,6-10-19)14(15,16)7-11-20/h12,17-20H,2-11,15-16H2,1H3
InChIKeyOKFGLUQOLSUDPY-UHFFFAOYSA-N
MW292.42 g/mol
LogP-0.47
Rot. Bonds12

About 3,3-diamino-4,4-bis(2-hydroxyethyl)-5-propylheptane-1,7-diol

3,3-diamino-4,4-bis(2-hydroxyethyl)-5-propylheptane-1,7-diol (PubChem CID 151339735) has the molecular formula C14H32N2O4 and a molecular weight of 292.42 g/mol. Its IUPAC name is 3,3-diamino-4,4-bis(2-hydroxyethyl)-5-propylheptane-1,7-diol.

Molecular Properties

Compound Name3,3-diamino-4,4-bis(2-hydroxyethyl)-5-propylheptane-1,7-diol
PubChem CID151339735
Molecular FormulaC14H32N2O4
Molecular Weight292.42 g/mol
Exact Mass292.24
IUPAC Name3,3-diamino-4,4-bis(2-hydroxyethyl)-5-propylheptane-1,7-diol
SMILESCCCC(CCO)C(CCO)(CCO)C(N)(N)CCO
InChIInChI=1S/C14H32N2O4/c1-2-3-12(4-8-17)13(5-9-18,6-10-19)14(15,16)7-11-20/h12,17-20H,2-11,15-16H2,1H3
InChIKeyOKFGLUQOLSUDPY-UHFFFAOYSA-N
XLogP-0.47
TPSA132.96 Ų
H-Bond Donors6
H-Bond Acceptors6
Rotatable Bonds12
Heavy Atoms20
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500292.42
LogP ≤ 5-0.47
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3,3-diamino-4,4-bis(2-hydroxyethyl)-5-propylheptane-1,7-diol?
The IUPAC name of 3,3-diamino-4,4-bis(2-hydroxyethyl)-5-propylheptane-1,7-diol (CID 151339735) is 3,3-diamino-4,4-bis(2-hydroxyethyl)-5-propylheptane-1,7-diol.
What is the SMILES notation for 3,3-diamino-4,4-bis(2-hydroxyethyl)-5-propylheptane-1,7-diol?
The canonical SMILES for 3,3-diamino-4,4-bis(2-hydroxyethyl)-5-propylheptane-1,7-diol is CCCC(CCO)C(CCO)(CCO)C(N)(N)CCO.
What is the InChIKey of 3,3-diamino-4,4-bis(2-hydroxyethyl)-5-propylheptane-1,7-diol?
The InChIKey is OKFGLUQOLSUDPY-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H32N2O4/c1-2-3-12(4-8-17)13(5-9-18,6-10-19)14(15,16)7-11-20/h12,17-20H,2-11,15-16H2,1H3.
What are the key properties of 3,3-diamino-4,4-bis(2-hydroxyethyl)-5-propylheptane-1,7-diol?
3,3-diamino-4,4-bis(2-hydroxyethyl)-5-propylheptane-1,7-diol has a molecular weight of 292.42 g/mol, XLogP of -0.47, 12 rotatable bonds, 6 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3,3-diamino-4,4-bis(2-hydroxyethyl)-5-propylheptane-1,7-diol is sourced from PubChem (CID 151339735), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).