2-(2-bromoethoxy)-3-methylnonadecan-3-amine;hydrobromide

C22H47Br2NO — CID 173358228

IUPAC2-(2-bromoethoxy)-3-methylnonadecan-3-amine;hydrobromide
SMILESBr.CCCCCCCCCCCCCCCCC(C)(N)C(C)OCCBr
InChIInChI=1S/C22H46BrNO.BrH/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-22(3,24)21(2)25-20-19-23;/h21H,4-20,24H2,1-3H3;1H
InChIKeyWEIXDNWFARGBJA-UHFFFAOYSA-N
MW501.43 g/mol
LogP7.95
Rot. Bonds19

About 2-(2-bromoethoxy)-3-methylnonadecan-3-amine;hydrobromide

2-(2-bromoethoxy)-3-methylnonadecan-3-amine;hydrobromide (PubChem CID 173358228) has the molecular formula C22H47Br2NO and a molecular weight of 501.43 g/mol. Its IUPAC name is 2-(2-bromoethoxy)-3-methylnonadecan-3-amine;hydrobromide.

Molecular Properties

Compound Name2-(2-bromoethoxy)-3-methylnonadecan-3-amine;hydrobromide
PubChem CID173358228
Molecular FormulaC22H47Br2NO
Molecular Weight501.43 g/mol
Exact Mass499.20
IUPAC Name2-(2-bromoethoxy)-3-methylnonadecan-3-amine;hydrobromide
SMILESBr.CCCCCCCCCCCCCCCCC(C)(N)C(C)OCCBr
InChIInChI=1S/C22H46BrNO.BrH/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-22(3,24)21(2)25-20-19-23;/h21H,4-20,24H2,1-3H3;1H
InChIKeyWEIXDNWFARGBJA-UHFFFAOYSA-N
XLogP7.95
TPSA35.25 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds19
Heavy Atoms26
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500501.43
LogP ≤ 57.95
H-Bond Donors ≤ 51
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

2-[3-amino-3-[1-(2-hydroxyethoxy)ethyl]decan-2-yl]oxyethanol
CID 87981281
11,12-dimethylheptacosan-11-amine
CID 174255229
1-bromo-3-(2-bromoethyl)octadecan-3-amine;hydrobromide
CID 173358238
3-amino-2,3-dimethylhenicosan-1-ol
CID 87131556
2-methylnonacosan-2-amine;hydrobromide
CID 174437586
2-methylheptadecan-2-amine;dihydrobromide
CID 175361639
3-methyloctadecan-3-amine
CID 54058172
ethane;undecyl 6-bromo-2,2-dimethylhexanoate
CID 170975848
2,2-dimethyl-3-octoxybutan-1-ol
CID 18961352
2-methylpentacosan-2-amine;hydrochloride
CID 173079320
2-methylpentadecan-2-amine;hydroiodide
CID 175554566
2-methyltricosan-2-amine;hydrochloride
CID 146444056

Frequently Asked Questions

What is the IUPAC name of 2-(2-bromoethoxy)-3-methylnonadecan-3-amine;hydrobromide?
The IUPAC name of 2-(2-bromoethoxy)-3-methylnonadecan-3-amine;hydrobromide (CID 173358228) is 2-(2-bromoethoxy)-3-methylnonadecan-3-amine;hydrobromide.
What is the SMILES notation for 2-(2-bromoethoxy)-3-methylnonadecan-3-amine;hydrobromide?
The canonical SMILES for 2-(2-bromoethoxy)-3-methylnonadecan-3-amine;hydrobromide is Br.CCCCCCCCCCCCCCCCC(C)(N)C(C)OCCBr.
What is the InChIKey of 2-(2-bromoethoxy)-3-methylnonadecan-3-amine;hydrobromide?
The InChIKey is WEIXDNWFARGBJA-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H46BrNO.BrH/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-22(3,24)21(2)25-20-19-23;/h21H,4-20,24H2,1-3H3;1H.
What are the key properties of 2-(2-bromoethoxy)-3-methylnonadecan-3-amine;hydrobromide?
2-(2-bromoethoxy)-3-methylnonadecan-3-amine;hydrobromide has a molecular weight of 501.43 g/mol, XLogP of 7.95, 19 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-bromoethoxy)-3-methylnonadecan-3-amine;hydrobromide is sourced from PubChem (CID 173358228), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).