1-bromobutane;N,N-diethylethanamine

C10H24BrN — CID 87357591

IUPAC1-bromobutane;N,N-diethylethanamine
SMILESCCCCBr.CCN(CC)CC
InChIInChI=1S/C6H15N.C4H9Br/c1-4-7(5-2)6-3;1-2-3-4-5/h4-6H2,1-3H3;2-4H2,1H3
InChIKeyZBWPUIHSSYZXON-UHFFFAOYSA-N
MW238.21 g/mol
LogP3.53
Rot. Bonds5

About 1-bromobutane;N,N-diethylethanamine

1-bromobutane;N,N-diethylethanamine (PubChem CID 87357591) has the molecular formula C10H24BrN and a molecular weight of 238.21 g/mol. Its IUPAC name is 1-bromobutane;N,N-diethylethanamine.

Molecular Properties

Compound Name1-bromobutane;N,N-diethylethanamine
PubChem CID87357591
Molecular FormulaC10H24BrN
Molecular Weight238.21 g/mol
Exact Mass237.11
IUPAC Name1-bromobutane;N,N-diethylethanamine
SMILESCCCCBr.CCN(CC)CC
InChIInChI=1S/C6H15N.C4H9Br/c1-4-7(5-2)6-3;1-2-3-4-5/h4-6H2,1-3H3;2-4H2,1H3
InChIKeyZBWPUIHSSYZXON-UHFFFAOYSA-N
XLogP3.53
TPSA3.24 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500238.21
LogP ≤ 53.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

1-bromohexadecane;N,N-diethylethanamine
CID 87113949
1,4-dibromobutane;bis(N,N-diethylethanamine)
CID 90390168
1,5-dibromopentane;N,N-diethylethanamine
CID 174758884
1-bromobutane;dihydrochloride
CID 172714525
1-bromobutane;phosphane
CID 87070199
1-bromobutane;1,6-dibromohexane
CID 175305637
N,N-diethylethanamine;ethane
CID 22114990
1-bromononadecane
CID 20496
1-bromooctadecane
CID 8218
1-bromooctane
CID 159764808
1-bromohexadecane;methane
CID 174415075
N'-(3-bromopropyl)-N,N,N'-triethylethane-1,2-diamine
CID 107913911

Frequently Asked Questions

What is the IUPAC name of 1-bromobutane;N,N-diethylethanamine?
The IUPAC name of 1-bromobutane;N,N-diethylethanamine (CID 87357591) is 1-bromobutane;N,N-diethylethanamine.
What is the SMILES notation for 1-bromobutane;N,N-diethylethanamine?
The canonical SMILES for 1-bromobutane;N,N-diethylethanamine is CCCCBr.CCN(CC)CC.
What is the InChIKey of 1-bromobutane;N,N-diethylethanamine?
The InChIKey is ZBWPUIHSSYZXON-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H15N.C4H9Br/c1-4-7(5-2)6-3;1-2-3-4-5/h4-6H2,1-3H3;2-4H2,1H3.
What are the key properties of 1-bromobutane;N,N-diethylethanamine?
1-bromobutane;N,N-diethylethanamine has a molecular weight of 238.21 g/mol, XLogP of 3.53, 5 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-bromobutane;N,N-diethylethanamine is sourced from PubChem (CID 87357591), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).