4-(2-aminopropan-2-yl)-1-chloroicosan-2-ol;hydrobromide

C23H49BrClNO — CID 173086474

IUPAC4-(2-aminopropan-2-yl)-1-chloroicosan-2-ol;hydrobromide
SMILESBr.CCCCCCCCCCCCCCCCC(CC(O)CCl)C(C)(C)N
InChIInChI=1S/C23H48ClNO.BrH/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-21(23(2,3)25)19-22(26)20-24;/h21-22,26H,4-20,25H2,1-3H3;1H
InChIKeyGGDWBQIGIYUCDF-UHFFFAOYSA-N
MW471.01 g/mol
LogP7.78
Rot. Bonds19

About 4-(2-aminopropan-2-yl)-1-chloroicosan-2-ol;hydrobromide

4-(2-aminopropan-2-yl)-1-chloroicosan-2-ol;hydrobromide (PubChem CID 173086474) has the molecular formula C23H49BrClNO and a molecular weight of 471.01 g/mol. Its IUPAC name is 4-(2-aminopropan-2-yl)-1-chloroicosan-2-ol;hydrobromide.

Molecular Properties

Compound Name4-(2-aminopropan-2-yl)-1-chloroicosan-2-ol;hydrobromide
PubChem CID173086474
Molecular FormulaC23H49BrClNO
Molecular Weight471.01 g/mol
Exact Mass469.27
IUPAC Name4-(2-aminopropan-2-yl)-1-chloroicosan-2-ol;hydrobromide
SMILESBr.CCCCCCCCCCCCCCCCC(CC(O)CCl)C(C)(C)N
InChIInChI=1S/C23H48ClNO.BrH/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-21(23(2,3)25)19-22(26)20-24;/h21-22,26H,4-20,25H2,1-3H3;1H
InChIKeyGGDWBQIGIYUCDF-UHFFFAOYSA-N
XLogP7.78
TPSA46.25 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds19
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500471.01
LogP ≤ 57.78
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

4-(2-aminopropan-2-yl)icosan-2-ol
CID 87495669
3-hexyl-2-methylundecan-2-amine
CID 89005835
3-ethyl-2-methylnonadecan-2-amine;hydrobromide
CID 173248519
3-ethyl-2-methylnonan-2-amine
CID 175488413
1-chlorononadecan-2-ol
CID 54013510
(2R)-1-chlorooctan-2-ol
CID 12575177
5-ethyl-3-hexyl-2-methylnonan-2-amine
CID 3024221
3-(2-aminopropan-2-yl)nonan-2-ol
CID 87504447
1-chloro-4-(dimethylamino)henicosan-2-ol
CID 87772993
(1-chloro-2-hydroxypentadecan-4-yl)-trimethylazanium
CID 158970129
8,9-diheptyltricosan-8-amine;hydrobromide
CID 173158343
7,8-dihexylicosan-7-amine;hydrobromide
CID 173041411

Frequently Asked Questions

What is the IUPAC name of 4-(2-aminopropan-2-yl)-1-chloroicosan-2-ol;hydrobromide?
The IUPAC name of 4-(2-aminopropan-2-yl)-1-chloroicosan-2-ol;hydrobromide (CID 173086474) is 4-(2-aminopropan-2-yl)-1-chloroicosan-2-ol;hydrobromide.
What is the SMILES notation for 4-(2-aminopropan-2-yl)-1-chloroicosan-2-ol;hydrobromide?
The canonical SMILES for 4-(2-aminopropan-2-yl)-1-chloroicosan-2-ol;hydrobromide is Br.CCCCCCCCCCCCCCCCC(CC(O)CCl)C(C)(C)N.
What is the InChIKey of 4-(2-aminopropan-2-yl)-1-chloroicosan-2-ol;hydrobromide?
The InChIKey is GGDWBQIGIYUCDF-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H48ClNO.BrH/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-21(23(2,3)25)19-22(26)20-24;/h21-22,26H,4-20,25H2,1-3H3;1H.
What are the key properties of 4-(2-aminopropan-2-yl)-1-chloroicosan-2-ol;hydrobromide?
4-(2-aminopropan-2-yl)-1-chloroicosan-2-ol;hydrobromide has a molecular weight of 471.01 g/mol, XLogP of 7.78, 19 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2-aminopropan-2-yl)-1-chloroicosan-2-ol;hydrobromide is sourced from PubChem (CID 173086474), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).