3-bromopropyl(butyl)carbamic acid

C8H16BrNO2 — CID 118525445

IUPAC3-bromopropyl(butyl)carbamic acid
SMILESCCCCN(CCCBr)C(=O)O
InChIInChI=1S/C8H16BrNO2/c1-2-3-6-10(8(11)12)7-4-5-9/h2-7H2,1H3,(H,11,12)
InChIKeyDOHXRRNGYZCLJZ-UHFFFAOYSA-N
MW238.12 g/mol
LogP2.55
Rot. Bonds6

About 3-bromopropyl(butyl)carbamic acid

3-bromopropyl(butyl)carbamic acid (PubChem CID 118525445) has the molecular formula C8H16BrNO2 and a molecular weight of 238.12 g/mol. Its IUPAC name is 3-bromopropyl(butyl)carbamic acid.

Molecular Properties

Compound Name3-bromopropyl(butyl)carbamic acid
PubChem CID118525445
Molecular FormulaC8H16BrNO2
Molecular Weight238.12 g/mol
Exact Mass237.04
IUPAC Name3-bromopropyl(butyl)carbamic acid
SMILESCCCCN(CCCBr)C(=O)O
InChIInChI=1S/C8H16BrNO2/c1-2-3-6-10(8(11)12)7-4-5-9/h2-7H2,1H3,(H,11,12)
InChIKeyDOHXRRNGYZCLJZ-UHFFFAOYSA-N
XLogP2.55
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds6
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500238.12
LogP ≤ 52.55
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

2-bromoethyl(butyl)carbamic acid
CID 87814426
hexyl(octadecyl)carbamic acid
CID 87702094
butyl(hydroxymethyl)carbamic acid
CID 175092275
N-(2-bromoethyl)-N-butylacetamide
CID 80659482
benzoic acid;dibutylcarbamic acid
CID 160812669
1,5-bis[butyl(carboxy)amino]pentan-3-yl-butylcarbamic acid
CID 174982637
N-(3-bromopropyl)-N-butylmethanesulfonamide
CID 138921783
butyl(3-iodoprop-2-ynyl)carbamic acid
CID 10062234
dihexylcarbamic acid;N-hexylhexan-1-amine
CID 174945078
4-bromo-N,N-didecylbutanamide
CID 168865726
3-bromopropyl-[3-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propyl]carbamic acid
CID 174166406
N-(2-bromoethyl)-N-butyloctanamide
CID 80658698

Frequently Asked Questions

What is the IUPAC name of 3-bromopropyl(butyl)carbamic acid?
The IUPAC name of 3-bromopropyl(butyl)carbamic acid (CID 118525445) is 3-bromopropyl(butyl)carbamic acid.
What is the SMILES notation for 3-bromopropyl(butyl)carbamic acid?
The canonical SMILES for 3-bromopropyl(butyl)carbamic acid is CCCCN(CCCBr)C(=O)O.
What is the InChIKey of 3-bromopropyl(butyl)carbamic acid?
The InChIKey is DOHXRRNGYZCLJZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H16BrNO2/c1-2-3-6-10(8(11)12)7-4-5-9/h2-7H2,1H3,(H,11,12).
What are the key properties of 3-bromopropyl(butyl)carbamic acid?
3-bromopropyl(butyl)carbamic acid has a molecular weight of 238.12 g/mol, XLogP of 2.55, 6 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromopropyl(butyl)carbamic acid is sourced from PubChem (CID 118525445), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).