2-bromoethyl(butyl)carbamic acid

C7H14BrNO2 — CID 87814426

IUPAC2-bromoethyl(butyl)carbamic acid
SMILESCCCCN(CCBr)C(=O)O
InChIInChI=1S/C7H14BrNO2/c1-2-3-5-9(6-4-8)7(10)11/h2-6H2,1H3,(H,10,11)
InChIKeyGEOSKHIDZUPYAT-UHFFFAOYSA-N
MW224.10 g/mol
LogP2.16
Rot. Bonds5

About 2-bromoethyl(butyl)carbamic acid

2-bromoethyl(butyl)carbamic acid (PubChem CID 87814426) has the molecular formula C7H14BrNO2 and a molecular weight of 224.10 g/mol. Its IUPAC name is 2-bromoethyl(butyl)carbamic acid.

Molecular Properties

Compound Name2-bromoethyl(butyl)carbamic acid
PubChem CID87814426
Molecular FormulaC7H14BrNO2
Molecular Weight224.10 g/mol
Exact Mass223.02
IUPAC Name2-bromoethyl(butyl)carbamic acid
SMILESCCCCN(CCBr)C(=O)O
InChIInChI=1S/C7H14BrNO2/c1-2-3-5-9(6-4-8)7(10)11/h2-6H2,1H3,(H,10,11)
InChIKeyGEOSKHIDZUPYAT-UHFFFAOYSA-N
XLogP2.16
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500224.10
LogP ≤ 52.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

3-bromopropyl(butyl)carbamic acid
CID 118525445
N-(2-bromoethyl)-N-butylacetamide
CID 80659482
hexyl(octadecyl)carbamic acid
CID 87702094
butyl(hydroxymethyl)carbamic acid
CID 175092275
N-(2-bromoethyl)-N-butyloctanamide
CID 80658698
N-(2-bromoethyl)-N-butyl-2-propylpentanamide
CID 82987659
2-bromoethyl(2-trimethylsilylethyl)carbamic acid
CID 172697597
N-(2-bromoethyl)-N-butyl-2-[(2-methylpropan-2-yl)oxy]acetamide
CID 112603989
benzoic acid;dibutylcarbamic acid
CID 160812669
1,5-bis[butyl(carboxy)amino]pentan-3-yl-butylcarbamic acid
CID 174982637
dihexylcarbamic acid;N-hexylhexan-1-amine
CID 174945078
butyl(3-iodoprop-2-ynyl)carbamic acid
CID 10062234

Frequently Asked Questions

What is the IUPAC name of 2-bromoethyl(butyl)carbamic acid?
The IUPAC name of 2-bromoethyl(butyl)carbamic acid (CID 87814426) is 2-bromoethyl(butyl)carbamic acid.
What is the SMILES notation for 2-bromoethyl(butyl)carbamic acid?
The canonical SMILES for 2-bromoethyl(butyl)carbamic acid is CCCCN(CCBr)C(=O)O.
What is the InChIKey of 2-bromoethyl(butyl)carbamic acid?
The InChIKey is GEOSKHIDZUPYAT-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H14BrNO2/c1-2-3-5-9(6-4-8)7(10)11/h2-6H2,1H3,(H,10,11).
What are the key properties of 2-bromoethyl(butyl)carbamic acid?
2-bromoethyl(butyl)carbamic acid has a molecular weight of 224.10 g/mol, XLogP of 2.16, 5 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromoethyl(butyl)carbamic acid is sourced from PubChem (CID 87814426), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).