3-bromo-1-butylpyrrolidine

C8H16BrN — CID 80676410

IUPAC3-bromo-1-butylpyrrolidine
SMILESCCCCN1CCC(Br)C1
InChIInChI=1S/C8H16BrN/c1-2-3-5-10-6-4-8(9)7-10/h8H,2-7H2,1H3
InChIKeyKYPFRSBWGQMALV-UHFFFAOYSA-N
MW206.13 g/mol
LogP2.26
Rot. Bonds3

About 3-bromo-1-butylpyrrolidine

3-bromo-1-butylpyrrolidine (PubChem CID 80676410) has the molecular formula C8H16BrN and a molecular weight of 206.13 g/mol. Its IUPAC name is 3-bromo-1-butylpyrrolidine.

Molecular Properties

Compound Name3-bromo-1-butylpyrrolidine
PubChem CID80676410
Molecular FormulaC8H16BrN
Molecular Weight206.13 g/mol
Exact Mass205.05
IUPAC Name3-bromo-1-butylpyrrolidine
SMILESCCCCN1CCC(Br)C1
InChIInChI=1S/C8H16BrN/c1-2-3-5-10-6-4-8(9)7-10/h8H,2-7H2,1H3
InChIKeyKYPFRSBWGQMALV-UHFFFAOYSA-N
XLogP2.26
TPSA3.24 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500206.13
LogP ≤ 52.26
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

3-bromo-1-butylpiperidine
CID 14569986
3-bromo-1-(3-methylbutyl)pyrrolidine
CID 80676511
3-bromo-1-(2-propylsulfonylethyl)pyrrolidine
CID 106731132
1-butylpyrrolidin-3-amine;dihydrochloride
CID 146675552
3-bromo-1-(3,3-dimethylbutyl)pyrrolidine
CID 80676426
[(3S)-1-butylpyrrolidin-3-yl]methanamine
CID 42257234
(3S)-1-butyl-3-(difluoromethyl)pyrrolidine
CID 175738561
2-butyl-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline
CID 67672486
1-butyl-3-methylpiperidine-4-thiol
CID 119028789
3-bromo-1-[2-[(2-methylpropan-2-yl)oxy]ethyl]pyrrolidine
CID 112591814
3-bromo-1-(2-propan-2-yloxyethyl)pyrrolidine
CID 80676052
4-bromo-1-(2-ethylhexyl)piperidine
CID 80678889

Frequently Asked Questions

What is the IUPAC name of 3-bromo-1-butylpyrrolidine?
The IUPAC name of 3-bromo-1-butylpyrrolidine (CID 80676410) is 3-bromo-1-butylpyrrolidine.
What is the SMILES notation for 3-bromo-1-butylpyrrolidine?
The canonical SMILES for 3-bromo-1-butylpyrrolidine is CCCCN1CCC(Br)C1.
What is the InChIKey of 3-bromo-1-butylpyrrolidine?
The InChIKey is KYPFRSBWGQMALV-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H16BrN/c1-2-3-5-10-6-4-8(9)7-10/h8H,2-7H2,1H3.
What are the key properties of 3-bromo-1-butylpyrrolidine?
3-bromo-1-butylpyrrolidine has a molecular weight of 206.13 g/mol, XLogP of 2.26, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-1-butylpyrrolidine is sourced from PubChem (CID 80676410), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).