1-amino-4-(3-tert-butyl-2-methylundecan-2-yl)oxybutan-2-ol

C20H43NO2 — CID 150797805

IUPAC1-amino-4-(3-tert-butyl-2-methylundecan-2-yl)oxybutan-2-ol
SMILESCCCCCCCCC(C(C)(C)C)C(C)(C)OCCC(O)CN
InChIInChI=1S/C20H43NO2/c1-7-8-9-10-11-12-13-18(19(2,3)4)20(5,6)23-15-14-17(22)16-21/h17-18,22H,7-16,21H2,1-6H3
InChIKeyKFFCXTPWMFEJDF-UHFFFAOYSA-N
MW329.57 g/mol
LogP4.90
Rot. Bonds13

About 1-amino-4-(3-tert-butyl-2-methylundecan-2-yl)oxybutan-2-ol

1-amino-4-(3-tert-butyl-2-methylundecan-2-yl)oxybutan-2-ol (PubChem CID 150797805) has the molecular formula C20H43NO2 and a molecular weight of 329.57 g/mol. Its IUPAC name is 1-amino-4-(3-tert-butyl-2-methylundecan-2-yl)oxybutan-2-ol.

Molecular Properties

Compound Name1-amino-4-(3-tert-butyl-2-methylundecan-2-yl)oxybutan-2-ol
PubChem CID150797805
Molecular FormulaC20H43NO2
Molecular Weight329.57 g/mol
Exact Mass329.33
IUPAC Name1-amino-4-(3-tert-butyl-2-methylundecan-2-yl)oxybutan-2-ol
SMILESCCCCCCCCC(C(C)(C)C)C(C)(C)OCCC(O)CN
InChIInChI=1S/C20H43NO2/c1-7-8-9-10-11-12-13-18(19(2,3)4)20(5,6)23-15-14-17(22)16-21/h17-18,22H,7-16,21H2,1-6H3
InChIKeyKFFCXTPWMFEJDF-UHFFFAOYSA-N
XLogP4.90
TPSA55.48 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds13
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.57
LogP ≤ 54.90
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-(3-tert-butyl-2-methylundecan-2-yl)oxyethanol
CID 150498499
1-aminohenicosan-2-ol
CID 88605177
(2R)-1-aminooctan-2-ol
CID 13476237
2-(3-tert-butyl-2-methylundecan-2-yl)oxyacetic acid
CID 151672667
2-(3-tert-butyl-2-methylundecan-2-yl)oxyacetaldehyde
CID 151299971
1-aminotetradecan-2-ol;sulfuric acid
CID 158919972
4-tert-butyl-3,3-dimethoxy-2,2-dimethyldodecane
CID 152688982
1-aminoheptan-2-ol;phosphoric acid
CID 174932535
1-(1-hydroxydodecyldiselanyl)dodecan-1-ol
CID 175435986
4-(3-tert-butyl-2-methylundecan-2-yl)oxypiperidine
CID 152672713
2,2-dimethyl-3-(2-oct-1-yn-3-yloxypropan-2-yl)undecane
CID 152731804
octadecane-8,11-diol
CID 101412726

Frequently Asked Questions

What is the IUPAC name of 1-amino-4-(3-tert-butyl-2-methylundecan-2-yl)oxybutan-2-ol?
The IUPAC name of 1-amino-4-(3-tert-butyl-2-methylundecan-2-yl)oxybutan-2-ol (CID 150797805) is 1-amino-4-(3-tert-butyl-2-methylundecan-2-yl)oxybutan-2-ol.
What is the SMILES notation for 1-amino-4-(3-tert-butyl-2-methylundecan-2-yl)oxybutan-2-ol?
The canonical SMILES for 1-amino-4-(3-tert-butyl-2-methylundecan-2-yl)oxybutan-2-ol is CCCCCCCCC(C(C)(C)C)C(C)(C)OCCC(O)CN.
What is the InChIKey of 1-amino-4-(3-tert-butyl-2-methylundecan-2-yl)oxybutan-2-ol?
The InChIKey is KFFCXTPWMFEJDF-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H43NO2/c1-7-8-9-10-11-12-13-18(19(2,3)4)20(5,6)23-15-14-17(22)16-21/h17-18,22H,7-16,21H2,1-6H3.
What are the key properties of 1-amino-4-(3-tert-butyl-2-methylundecan-2-yl)oxybutan-2-ol?
1-amino-4-(3-tert-butyl-2-methylundecan-2-yl)oxybutan-2-ol has a molecular weight of 329.57 g/mol, XLogP of 4.90, 13 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-amino-4-(3-tert-butyl-2-methylundecan-2-yl)oxybutan-2-ol is sourced from PubChem (CID 150797805), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).