1-bromohexadecane;N,N-diethylethanamine

C22H48BrN — CID 87113949

IUPAC1-bromohexadecane;N,N-diethylethanamine
SMILESCCCCCCCCCCCCCCCCBr.CCN(CC)CC
InChIInChI=1S/C16H33Br.C6H15N/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17;1-4-7(5-2)6-3/h2-16H2,1H3;4-6H2,1-3H3
InChIKeyIMAYMMWXPALEFV-UHFFFAOYSA-N
MW406.54 g/mol
LogP8.21
Rot. Bonds17

About 1-bromohexadecane;N,N-diethylethanamine

1-bromohexadecane;N,N-diethylethanamine (PubChem CID 87113949) has the molecular formula C22H48BrN and a molecular weight of 406.54 g/mol. Its IUPAC name is 1-bromohexadecane;N,N-diethylethanamine.

Molecular Properties

Compound Name1-bromohexadecane;N,N-diethylethanamine
PubChem CID87113949
Molecular FormulaC22H48BrN
Molecular Weight406.54 g/mol
Exact Mass405.30
IUPAC Name1-bromohexadecane;N,N-diethylethanamine
SMILESCCCCCCCCCCCCCCCCBr.CCN(CC)CC
InChIInChI=1S/C16H33Br.C6H15N/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17;1-4-7(5-2)6-3/h2-16H2,1H3;4-6H2,1-3H3
InChIKeyIMAYMMWXPALEFV-UHFFFAOYSA-N
XLogP8.21
TPSA3.24 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds17
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500406.54
LogP ≤ 58.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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

1,5-dibromopentane;N,N-diethylethanamine
CID 174758884
1-bromobutane;N,N-diethylethanamine
CID 87357591
1-bromononadecane
CID 20496
1-bromooctane
CID 159764808
1-bromooctadecane
CID 8218
1,4-dibromobutane;bis(N,N-diethylethanamine)
CID 90390168
1-bromohexadecane;methane
CID 174415075
magnesium;1-bromopentadecane;hydride
CID 173122979
1-bromobutane;1,6-dibromohexane
CID 175305637
1-bromopropane;octadecane
CID 174933584
N-(5-bromopentyl)-N-methylhexan-1-amine
CID 107204775
1-bromo-7,7-dideuterioundecane
CID 11075452

Frequently Asked Questions

What is the IUPAC name of 1-bromohexadecane;N,N-diethylethanamine?
The IUPAC name of 1-bromohexadecane;N,N-diethylethanamine (CID 87113949) is 1-bromohexadecane;N,N-diethylethanamine.
What is the SMILES notation for 1-bromohexadecane;N,N-diethylethanamine?
The canonical SMILES for 1-bromohexadecane;N,N-diethylethanamine is CCCCCCCCCCCCCCCCBr.CCN(CC)CC.
What is the InChIKey of 1-bromohexadecane;N,N-diethylethanamine?
The InChIKey is IMAYMMWXPALEFV-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H33Br.C6H15N/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17;1-4-7(5-2)6-3/h2-16H2,1H3;4-6H2,1-3H3.
What are the key properties of 1-bromohexadecane;N,N-diethylethanamine?
1-bromohexadecane;N,N-diethylethanamine has a molecular weight of 406.54 g/mol, XLogP of 8.21, 17 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-bromohexadecane;N,N-diethylethanamine is sourced from PubChem (CID 87113949), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).