2-Amino-1,4-butanediol

C4H11NO2 — CID 14325613

IUPAC2-aminobutane-1,4-diol
SMILESC(CO)C(CO)N
InChIInChI=1S/C4H11NO2/c5-4(3-7)1-2-6/h4,6-7H,1-3,5H2
InChIKeyPYBVXNWDSBYQSA-UHFFFAOYSA-N
MW105.14 g/mol
LogP-1.70
Rot. Bonds3

About 2-Amino-1,4-butanediol

2-Amino-1,4-butanediol (PubChem CID 14325613) has the molecular formula C4H11NO2 and a molecular weight of 105.14 g/mol. Its IUPAC name is 2-aminobutane-1,4-diol.

Molecular Properties

Compound Name2-Amino-1,4-butanediol
PubChem CID14325613
Molecular FormulaC4H11NO2
Molecular Weight105.14 g/mol
Exact Mass105.08
IUPAC Name2-aminobutane-1,4-diol
SMILESC(CO)C(CO)N
InChIInChI=1S/C4H11NO2/c5-4(3-7)1-2-6/h4,6-7H,1-3,5H2
InChIKeyPYBVXNWDSBYQSA-UHFFFAOYSA-N
XLogP-1.70
TPSA66.50 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms7
Complexity40

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500105.14
LogP ≤ 5-1.70
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-Amino-1,4-butanediol?
The IUPAC name of 2-Amino-1,4-butanediol (CID 14325613) is 2-aminobutane-1,4-diol.
What is the SMILES notation for 2-Amino-1,4-butanediol?
The canonical SMILES for 2-Amino-1,4-butanediol is C(CO)C(CO)N.
What is the InChIKey of 2-Amino-1,4-butanediol?
The InChIKey is PYBVXNWDSBYQSA-UHFFFAOYSA-N. The full InChI is InChI=1S/C4H11NO2/c5-4(3-7)1-2-6/h4,6-7H,1-3,5H2.
What are the key properties of 2-Amino-1,4-butanediol?
2-Amino-1,4-butanediol has a molecular weight of 105.14 g/mol, XLogP of -1.70, 3 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-Amino-1,4-butanediol is sourced from PubChem (CID 14325613), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).