4,4-diamino-5,5-bis(2-hydroxypropyl)-6-methylnonane-2,8-diol

C16H36N2O4 — CID 158710641

IUPAC4,4-diamino-5,5-bis(2-hydroxypropyl)-6-methylnonane-2,8-diol
SMILESCC(O)CC(C)C(CC(C)O)(CC(C)O)C(N)(N)CC(C)O
InChIInChI=1S/C16H36N2O4/c1-10(6-11(2)19)15(7-12(3)20,8-13(4)21)16(17,18)9-14(5)22/h10-14,19-22H,6-9,17-18H2,1-5H3
InChIKeyIIRBTKVJVMIDQC-UHFFFAOYSA-N
MW320.47 g/mol
LogP0.31
Rot. Bonds10

About 4,4-diamino-5,5-bis(2-hydroxypropyl)-6-methylnonane-2,8-diol

4,4-diamino-5,5-bis(2-hydroxypropyl)-6-methylnonane-2,8-diol (PubChem CID 158710641) has the molecular formula C16H36N2O4 and a molecular weight of 320.47 g/mol. Its IUPAC name is 4,4-diamino-5,5-bis(2-hydroxypropyl)-6-methylnonane-2,8-diol.

Molecular Properties

Compound Name4,4-diamino-5,5-bis(2-hydroxypropyl)-6-methylnonane-2,8-diol
PubChem CID158710641
Molecular FormulaC16H36N2O4
Molecular Weight320.47 g/mol
Exact Mass320.27
IUPAC Name4,4-diamino-5,5-bis(2-hydroxypropyl)-6-methylnonane-2,8-diol
SMILESCC(O)CC(C)C(CC(C)O)(CC(C)O)C(N)(N)CC(C)O
InChIInChI=1S/C16H36N2O4/c1-10(6-11(2)19)15(7-12(3)20,8-13(4)21)16(17,18)9-14(5)22/h10-14,19-22H,6-9,17-18H2,1-5H3
InChIKeyIIRBTKVJVMIDQC-UHFFFAOYSA-N
XLogP0.31
TPSA132.96 Ų
H-Bond Donors6
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500320.47
LogP ≤ 50.31
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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Related Compounds

decane-2,4,7,9-tetrol
CID 87436016
3-amino-3-(1-hydroxyethyl)hexane-2,5-diol
CID 19089791
(2S,5S)-5-amino-4,4-dimethylhexan-2-ol
CID 97033653
tris(pentane-2,4-diol);ruthenium
CID 5231187
europium;tetrakis(pentane-2,4-diol)
CID 59946569
copper bis(pentane-2,4-diol)
CID 135036707
palladium;bis(pentane-2,4-diol)
CID 58773675
iron(2+);bis(pentane-2,4-diol)
CID 161218003
4-[2-(4-hydroxy-2-methylpentan-2-yl)peroxypropan-2-ylperoxy]-4-methylpentan-2-ol
CID 139945230
(2R)-4,4-dimethylpentan-2-ol
CID 7014873
4-amino-4-(1-hydroxyethyl)heptane-2,5-diol
CID 87770999
CID 6395570
CID 6395570

Frequently Asked Questions

What is the IUPAC name of 4,4-diamino-5,5-bis(2-hydroxypropyl)-6-methylnonane-2,8-diol?
The IUPAC name of 4,4-diamino-5,5-bis(2-hydroxypropyl)-6-methylnonane-2,8-diol (CID 158710641) is 4,4-diamino-5,5-bis(2-hydroxypropyl)-6-methylnonane-2,8-diol.
What is the SMILES notation for 4,4-diamino-5,5-bis(2-hydroxypropyl)-6-methylnonane-2,8-diol?
The canonical SMILES for 4,4-diamino-5,5-bis(2-hydroxypropyl)-6-methylnonane-2,8-diol is CC(O)CC(C)C(CC(C)O)(CC(C)O)C(N)(N)CC(C)O.
What is the InChIKey of 4,4-diamino-5,5-bis(2-hydroxypropyl)-6-methylnonane-2,8-diol?
The InChIKey is IIRBTKVJVMIDQC-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H36N2O4/c1-10(6-11(2)19)15(7-12(3)20,8-13(4)21)16(17,18)9-14(5)22/h10-14,19-22H,6-9,17-18H2,1-5H3.
What are the key properties of 4,4-diamino-5,5-bis(2-hydroxypropyl)-6-methylnonane-2,8-diol?
4,4-diamino-5,5-bis(2-hydroxypropyl)-6-methylnonane-2,8-diol has a molecular weight of 320.47 g/mol, XLogP of 0.31, 10 rotatable bonds, 6 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4,4-diamino-5,5-bis(2-hydroxypropyl)-6-methylnonane-2,8-diol is sourced from PubChem (CID 158710641), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).