4-bromo-N-(2-propoxyethyl)butan-1-amine

C9H20BrNO — CID 106844739

IUPAC4-bromo-N-(2-propoxyethyl)butan-1-amine
SMILESCCCOCCNCCCCBr
InChIInChI=1S/C9H20BrNO/c1-2-8-12-9-7-11-6-4-3-5-10/h11H,2-9H2,1H3
InChIKeyFPUHLAMEOHKLBV-UHFFFAOYSA-N
MW238.17 g/mol
LogP2.18
Rot. Bonds9

About 4-bromo-N-(2-propoxyethyl)butan-1-amine

4-bromo-N-(2-propoxyethyl)butan-1-amine (PubChem CID 106844739) has the molecular formula C9H20BrNO and a molecular weight of 238.17 g/mol. Its IUPAC name is 4-bromo-N-(2-propoxyethyl)butan-1-amine.

Molecular Properties

Compound Name4-bromo-N-(2-propoxyethyl)butan-1-amine
PubChem CID106844739
Molecular FormulaC9H20BrNO
Molecular Weight238.17 g/mol
Exact Mass237.07
IUPAC Name4-bromo-N-(2-propoxyethyl)butan-1-amine
SMILESCCCOCCNCCCCBr
InChIInChI=1S/C9H20BrNO/c1-2-8-12-9-7-11-6-4-3-5-10/h11H,2-9H2,1H3
InChIKeyFPUHLAMEOHKLBV-UHFFFAOYSA-N
XLogP2.18
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds9
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500238.17
LogP ≤ 52.18
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

5-bromo-N-[2-[2-(2-butoxyethoxy)ethoxy]ethyl]pentan-1-amine
CID 107320355
4-bromo-N-(2-ethoxyethyl)butan-1-amine
CID 106844762
2-(4-propoxybutoxy)-N-[2-(4-propoxybutoxy)ethyl]ethanamine
CID 87914124
3-methoxy-N-[2-(2-propoxyethoxy)ethyl]propan-1-amine
CID 63685704
N-(5-bromopentyl)octan-1-amine
CID 107320236
5-bromo-N-pentylpentan-1-amine
CID 107320303
6-bromo-N-pentylhexan-1-amine
CID 107844161
6-bromo-N-[2-(2-methylpropoxy)ethyl]hexan-1-amine
CID 107844233
N-(2-butoxyethyl)heptan-1-amine
CID 61168932
2-[2-(3-propoxypropylamino)ethoxy]ethanol
CID 82944061
2-[3-(2-propoxyethylamino)propoxy]ethanol
CID 106310032
5-(2-propoxyethylamino)pentanamide
CID 106237519

Frequently Asked Questions

What is the IUPAC name of 4-bromo-N-(2-propoxyethyl)butan-1-amine?
The IUPAC name of 4-bromo-N-(2-propoxyethyl)butan-1-amine (CID 106844739) is 4-bromo-N-(2-propoxyethyl)butan-1-amine.
What is the SMILES notation for 4-bromo-N-(2-propoxyethyl)butan-1-amine?
The canonical SMILES for 4-bromo-N-(2-propoxyethyl)butan-1-amine is CCCOCCNCCCCBr.
What is the InChIKey of 4-bromo-N-(2-propoxyethyl)butan-1-amine?
The InChIKey is FPUHLAMEOHKLBV-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H20BrNO/c1-2-8-12-9-7-11-6-4-3-5-10/h11H,2-9H2,1H3.
What are the key properties of 4-bromo-N-(2-propoxyethyl)butan-1-amine?
4-bromo-N-(2-propoxyethyl)butan-1-amine has a molecular weight of 238.17 g/mol, XLogP of 2.18, 9 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-N-(2-propoxyethyl)butan-1-amine is sourced from PubChem (CID 106844739), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).