4-[3-chloropropyl(methyl)amino]-2-(methylamino)butane-1,3-diol

C9H21ClN2O2 — CID 87788313

IUPAC4-[3-chloropropyl(methyl)amino]-2-(methylamino)butane-1,3-diol
SMILESCNC(CO)C(O)CN(C)CCCCl
InChIInChI=1S/C9H21ClN2O2/c1-11-8(7-13)9(14)6-12(2)5-3-4-10/h8-9,11,13-14H,3-7H2,1-2H3
InChIKeyUECBGUFFMNZUCU-UHFFFAOYSA-N
MW224.73 g/mol
LogP-0.51
Rot. Bonds8

About 4-[3-chloropropyl(methyl)amino]-2-(methylamino)butane-1,3-diol

4-[3-chloropropyl(methyl)amino]-2-(methylamino)butane-1,3-diol (PubChem CID 87788313) has the molecular formula C9H21ClN2O2 and a molecular weight of 224.73 g/mol. Its IUPAC name is 4-[3-chloropropyl(methyl)amino]-2-(methylamino)butane-1,3-diol.

Molecular Properties

Compound Name4-[3-chloropropyl(methyl)amino]-2-(methylamino)butane-1,3-diol
PubChem CID87788313
Molecular FormulaC9H21ClN2O2
Molecular Weight224.73 g/mol
Exact Mass224.13
IUPAC Name4-[3-chloropropyl(methyl)amino]-2-(methylamino)butane-1,3-diol
SMILESCNC(CO)C(O)CN(C)CCCCl
InChIInChI=1S/C9H21ClN2O2/c1-11-8(7-13)9(14)6-12(2)5-3-4-10/h8-9,11,13-14H,3-7H2,1-2H3
InChIKeyUECBGUFFMNZUCU-UHFFFAOYSA-N
XLogP-0.51
TPSA55.73 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500224.73
LogP ≤ 5-0.51
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-[3-chloropropyl(methyl)amino]-2-(methylamino)butane-1,3-diol?
The IUPAC name of 4-[3-chloropropyl(methyl)amino]-2-(methylamino)butane-1,3-diol (CID 87788313) is 4-[3-chloropropyl(methyl)amino]-2-(methylamino)butane-1,3-diol.
What is the SMILES notation for 4-[3-chloropropyl(methyl)amino]-2-(methylamino)butane-1,3-diol?
The canonical SMILES for 4-[3-chloropropyl(methyl)amino]-2-(methylamino)butane-1,3-diol is CNC(CO)C(O)CN(C)CCCCl.
What is the InChIKey of 4-[3-chloropropyl(methyl)amino]-2-(methylamino)butane-1,3-diol?
The InChIKey is UECBGUFFMNZUCU-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H21ClN2O2/c1-11-8(7-13)9(14)6-12(2)5-3-4-10/h8-9,11,13-14H,3-7H2,1-2H3.
What are the key properties of 4-[3-chloropropyl(methyl)amino]-2-(methylamino)butane-1,3-diol?
4-[3-chloropropyl(methyl)amino]-2-(methylamino)butane-1,3-diol has a molecular weight of 224.73 g/mol, XLogP of -0.51, 8 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-chloropropyl(methyl)amino]-2-(methylamino)butane-1,3-diol is sourced from PubChem (CID 87788313), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).