1,4-diamino-1,4-bis(2-methylpropylamino)butane-2,3-diol

C12H30N4O2 — CID 118555473

IUPAC1,4-diamino-1,4-bis(2-methylpropylamino)butane-2,3-diol
SMILESCC(C)CNC(N)C(O)C(O)C(N)NCC(C)C
InChIInChI=1S/C12H30N4O2/c1-7(2)5-15-11(13)9(17)10(18)12(14)16-6-8(3)4/h7-12,15-18H,5-6,13-14H2,1-4H3
InChIKeyDODKWSDGANVIOJ-UHFFFAOYSA-N
MW262.40 g/mol
LogP-1.23
Rot. Bonds9

About 1,4-diamino-1,4-bis(2-methylpropylamino)butane-2,3-diol

1,4-diamino-1,4-bis(2-methylpropylamino)butane-2,3-diol (PubChem CID 118555473) has the molecular formula C12H30N4O2 and a molecular weight of 262.40 g/mol. Its IUPAC name is 1,4-diamino-1,4-bis(2-methylpropylamino)butane-2,3-diol.

Molecular Properties

Compound Name1,4-diamino-1,4-bis(2-methylpropylamino)butane-2,3-diol
PubChem CID118555473
Molecular FormulaC12H30N4O2
Molecular Weight262.40 g/mol
Exact Mass262.24
IUPAC Name1,4-diamino-1,4-bis(2-methylpropylamino)butane-2,3-diol
SMILESCC(C)CNC(N)C(O)C(O)C(N)NCC(C)C
InChIInChI=1S/C12H30N4O2/c1-7(2)5-15-11(13)9(17)10(18)12(14)16-6-8(3)4/h7-12,15-18H,5-6,13-14H2,1-4H3
InChIKeyDODKWSDGANVIOJ-UHFFFAOYSA-N
XLogP-1.23
TPSA116.56 Ų
H-Bond Donors6
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms18
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500262.40
LogP ≤ 5-1.23
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 1,4-diamino-1,4-bis(2-methylpropylamino)butane-2,3-diol?
The IUPAC name of 1,4-diamino-1,4-bis(2-methylpropylamino)butane-2,3-diol (CID 118555473) is 1,4-diamino-1,4-bis(2-methylpropylamino)butane-2,3-diol.
What is the SMILES notation for 1,4-diamino-1,4-bis(2-methylpropylamino)butane-2,3-diol?
The canonical SMILES for 1,4-diamino-1,4-bis(2-methylpropylamino)butane-2,3-diol is CC(C)CNC(N)C(O)C(O)C(N)NCC(C)C.
What is the InChIKey of 1,4-diamino-1,4-bis(2-methylpropylamino)butane-2,3-diol?
The InChIKey is DODKWSDGANVIOJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H30N4O2/c1-7(2)5-15-11(13)9(17)10(18)12(14)16-6-8(3)4/h7-12,15-18H,5-6,13-14H2,1-4H3.
What are the key properties of 1,4-diamino-1,4-bis(2-methylpropylamino)butane-2,3-diol?
1,4-diamino-1,4-bis(2-methylpropylamino)butane-2,3-diol has a molecular weight of 262.40 g/mol, XLogP of -1.23, 9 rotatable bonds, 6 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1,4-diamino-1,4-bis(2-methylpropylamino)butane-2,3-diol is sourced from PubChem (CID 118555473), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).