1-amino-2-(aminomethyl)pentane-1,3-diol

C6H16N2O2 — CID 57217338

IUPAC1-amino-2-(aminomethyl)pentane-1,3-diol
SMILESCCC(O)C(CN)C(N)O
InChIInChI=1S/C6H16N2O2/c1-2-5(9)4(3-7)6(8)10/h4-6,9-10H,2-3,7-8H2,1H3
InChIKeyVZEYCBFKEGZXPQ-UHFFFAOYSA-N
MW148.21 g/mol
LogP-1.39
Rot. Bonds4

About 1-amino-2-(aminomethyl)pentane-1,3-diol

1-amino-2-(aminomethyl)pentane-1,3-diol (PubChem CID 57217338) has the molecular formula C6H16N2O2 and a molecular weight of 148.21 g/mol. Its IUPAC name is 1-amino-2-(aminomethyl)pentane-1,3-diol.

Molecular Properties

Compound Name1-amino-2-(aminomethyl)pentane-1,3-diol
PubChem CID57217338
Molecular FormulaC6H16N2O2
Molecular Weight148.21 g/mol
Exact Mass148.12
IUPAC Name1-amino-2-(aminomethyl)pentane-1,3-diol
SMILESCCC(O)C(CN)C(N)O
InChIInChI=1S/C6H16N2O2/c1-2-5(9)4(3-7)6(8)10/h4-6,9-10H,2-3,7-8H2,1H3
InChIKeyVZEYCBFKEGZXPQ-UHFFFAOYSA-N
XLogP-1.39
TPSA92.50 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500148.21
LogP ≤ 5-1.39
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

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-amino-2-(aminomethyl)pentane-1,3-diol?
The IUPAC name of 1-amino-2-(aminomethyl)pentane-1,3-diol (CID 57217338) is 1-amino-2-(aminomethyl)pentane-1,3-diol.
What is the SMILES notation for 1-amino-2-(aminomethyl)pentane-1,3-diol?
The canonical SMILES for 1-amino-2-(aminomethyl)pentane-1,3-diol is CCC(O)C(CN)C(N)O.
What is the InChIKey of 1-amino-2-(aminomethyl)pentane-1,3-diol?
The InChIKey is VZEYCBFKEGZXPQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H16N2O2/c1-2-5(9)4(3-7)6(8)10/h4-6,9-10H,2-3,7-8H2,1H3.
What are the key properties of 1-amino-2-(aminomethyl)pentane-1,3-diol?
1-amino-2-(aminomethyl)pentane-1,3-diol has a molecular weight of 148.21 g/mol, XLogP of -1.39, 4 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-amino-2-(aminomethyl)pentane-1,3-diol is sourced from PubChem (CID 57217338), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).