(3S)-2-[butyl(2,2-dihydroxyethyl)amino]butane-1,3-diol

C10H23NO4 — CID 130199633

IUPAC(3S)-2-[butyl(2,2-dihydroxyethyl)amino]butane-1,3-diol
SMILESCCCCN(CC(O)O)C(CO)[C@H](C)O
InChIInChI=1S/C10H23NO4/c1-3-4-5-11(6-10(14)15)9(7-12)8(2)13/h8-10,12-15H,3-7H2,1-2H3/t8-,9?/m0/s1
InChIKeyPYOZQZDIEMFDMN-IENPIDJESA-N
MW221.30 g/mol
LogP-0.86
Rot. Bonds8

About (3S)-2-[butyl(2,2-dihydroxyethyl)amino]butane-1,3-diol

(3S)-2-[butyl(2,2-dihydroxyethyl)amino]butane-1,3-diol (PubChem CID 130199633) has the molecular formula C10H23NO4 and a molecular weight of 221.30 g/mol. Its IUPAC name is (3S)-2-[butyl(2,2-dihydroxyethyl)amino]butane-1,3-diol.

Molecular Properties

Compound Name(3S)-2-[butyl(2,2-dihydroxyethyl)amino]butane-1,3-diol
PubChem CID130199633
Molecular FormulaC10H23NO4
Molecular Weight221.30 g/mol
Exact Mass221.16
IUPAC Name(3S)-2-[butyl(2,2-dihydroxyethyl)amino]butane-1,3-diol
SMILESCCCCN(CC(O)O)C(CO)[C@H](C)O
InChIInChI=1S/C10H23NO4/c1-3-4-5-11(6-10(14)15)9(7-12)8(2)13/h8-10,12-15H,3-7H2,1-2H3/t8-,9?/m0/s1
InChIKeyPYOZQZDIEMFDMN-IENPIDJESA-N
XLogP-0.86
TPSA84.16 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500221.30
LogP ≤ 5-0.86
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

(3R,4R)-2-[butyl(methyl)amino]pentane-1,3,4-triol
CID 137483960
3-[butyl(ethyl)amino]-5-hydroperoxyhexan-2-ol
CID 143476144
2-(diethylamino)pentane-1,3,4-triol
CID 121452059
3-amino-2-[butyl(ethyl)amino]propan-1-ol
CID 104710797
[butyl(ethyl)amino]-(2-methylbutan-2-yloxy)methanol
CID 144560353
methyl 2-(dibutylamino)-2-hydroxyacetate
CID 139781491
N-butyl-N-propan-2-ylbutan-1-amine;hydrochloride
CID 173040344
N-butyl-N-propan-2-ylbutan-1-amine;ethane
CID 143004745
1-[butyl(2-methylpentan-3-yl)amino]propane-2-thiol
CID 174245444
1-(dibutylamino)butan-1-ol
CID 19802147
1-[butyl(methyl)amino]butane-2,3-diol
CID 123630501
pentane;propane-1,2-diol
CID 88731847

Frequently Asked Questions

What is the IUPAC name of (3S)-2-[butyl(2,2-dihydroxyethyl)amino]butane-1,3-diol?
The IUPAC name of (3S)-2-[butyl(2,2-dihydroxyethyl)amino]butane-1,3-diol (CID 130199633) is (3S)-2-[butyl(2,2-dihydroxyethyl)amino]butane-1,3-diol.
What is the SMILES notation for (3S)-2-[butyl(2,2-dihydroxyethyl)amino]butane-1,3-diol?
The canonical SMILES for (3S)-2-[butyl(2,2-dihydroxyethyl)amino]butane-1,3-diol is CCCCN(CC(O)O)C(CO)[C@H](C)O.
What is the InChIKey of (3S)-2-[butyl(2,2-dihydroxyethyl)amino]butane-1,3-diol?
The InChIKey is PYOZQZDIEMFDMN-IENPIDJESA-N. The full InChI is InChI=1S/C10H23NO4/c1-3-4-5-11(6-10(14)15)9(7-12)8(2)13/h8-10,12-15H,3-7H2,1-2H3/t8-,9?/m0/s1.
What are the key properties of (3S)-2-[butyl(2,2-dihydroxyethyl)amino]butane-1,3-diol?
(3S)-2-[butyl(2,2-dihydroxyethyl)amino]butane-1,3-diol has a molecular weight of 221.30 g/mol, XLogP of -0.86, 8 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-2-[butyl(2,2-dihydroxyethyl)amino]butane-1,3-diol is sourced from PubChem (CID 130199633), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).