4,4-diamino-3-methylbutan-1-ol

C5H14N2O — CID 87068765

IUPAC4,4-diamino-3-methylbutan-1-ol
SMILESCC(CCO)C(N)N
InChIInChI=1S/C5H14N2O/c1-4(2-3-8)5(6)7/h4-5,8H,2-3,6-7H2,1H3
InChIKeyZGTFWCBAVYFFNL-UHFFFAOYSA-N
MW118.18 g/mol
LogP-0.75
Rot. Bonds3

About 4,4-diamino-3-methylbutan-1-ol

4,4-diamino-3-methylbutan-1-ol (PubChem CID 87068765) has the molecular formula C5H14N2O and a molecular weight of 118.18 g/mol. Its IUPAC name is 4,4-diamino-3-methylbutan-1-ol.

Molecular Properties

Compound Name4,4-diamino-3-methylbutan-1-ol
PubChem CID87068765
Molecular FormulaC5H14N2O
Molecular Weight118.18 g/mol
Exact Mass118.11
IUPAC Name4,4-diamino-3-methylbutan-1-ol
SMILESCC(CCO)C(N)N
InChIInChI=1S/C5H14N2O/c1-4(2-3-8)5(6)7/h4-5,8H,2-3,6-7H2,1H3
InChIKeyZGTFWCBAVYFFNL-UHFFFAOYSA-N
XLogP-0.75
TPSA72.27 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms8
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500118.18
LogP ≤ 5-0.75
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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 4,4-diamino-3-methylbutan-1-ol?
The IUPAC name of 4,4-diamino-3-methylbutan-1-ol (CID 87068765) is 4,4-diamino-3-methylbutan-1-ol.
What is the SMILES notation for 4,4-diamino-3-methylbutan-1-ol?
The canonical SMILES for 4,4-diamino-3-methylbutan-1-ol is CC(CCO)C(N)N.
What is the InChIKey of 4,4-diamino-3-methylbutan-1-ol?
The InChIKey is ZGTFWCBAVYFFNL-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H14N2O/c1-4(2-3-8)5(6)7/h4-5,8H,2-3,6-7H2,1H3.
What are the key properties of 4,4-diamino-3-methylbutan-1-ol?
4,4-diamino-3-methylbutan-1-ol has a molecular weight of 118.18 g/mol, XLogP of -0.75, 3 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4,4-diamino-3-methylbutan-1-ol is sourced from PubChem (CID 87068765), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).