2-(bromomethyl)-3-methyl-1-(4-phenylbutyl)pyrrolidine

C16H24BrN — CID 102785255

IUPAC2-(bromomethyl)-3-methyl-1-(4-phenylbutyl)pyrrolidine
SMILESCC1CCN(CCCCc2ccccc2)C1CBr
InChIInChI=1S/C16H24BrN/c1-14-10-12-18(16(14)13-17)11-6-5-9-15-7-3-2-4-8-15/h2-4,7-8,14,16H,5-6,9-13H2,1H3
InChIKeyQHXGJCPPWZXNHM-UHFFFAOYSA-N
MW310.28 g/mol
LogP4.11
Rot. Bonds6

About 2-(bromomethyl)-3-methyl-1-(4-phenylbutyl)pyrrolidine

2-(bromomethyl)-3-methyl-1-(4-phenylbutyl)pyrrolidine (PubChem CID 102785255) has the molecular formula C16H24BrN and a molecular weight of 310.28 g/mol. Its IUPAC name is 2-(bromomethyl)-3-methyl-1-(4-phenylbutyl)pyrrolidine.

Molecular Properties

Compound Name2-(bromomethyl)-3-methyl-1-(4-phenylbutyl)pyrrolidine
PubChem CID102785255
Molecular FormulaC16H24BrN
Molecular Weight310.28 g/mol
Exact Mass309.11
IUPAC Name2-(bromomethyl)-3-methyl-1-(4-phenylbutyl)pyrrolidine
SMILESCC1CCN(CCCCc2ccccc2)C1CBr
InChIInChI=1S/C16H24BrN/c1-14-10-12-18(16(14)13-17)11-6-5-9-15-7-3-2-4-8-15/h2-4,7-8,14,16H,5-6,9-13H2,1H3
InChIKeyQHXGJCPPWZXNHM-UHFFFAOYSA-N
XLogP4.11
TPSA3.24 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.28
LogP ≤ 54.11
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

2-(6-phenylhexyl)-2-azabicyclo[3.1.0]hexane
CID 175956808
4-methyl-1-(4-phenylbutyl)piperidine
CID 118534913
2-(bromomethyl)-1-(2-fluoroethyl)-3-methylpyrrolidine
CID 102785685
[(2S,3R)-3-fluoro-1-(3-phenylpropyl)pyrrolidin-2-yl]methanol
CID 129189898
2,3-dimethyl-1-(3-phenylpropyl)piperidin-4-amine
CID 79397057
2-(bromomethyl)-1-(2-cyclopropylethyl)-3-methylpyrrolidine
CID 102785677
(1-benzyl-3-methylpyrrolidin-2-yl)methanol
CID 78022490
4-methylsulfonyl-1-(4-phenylbutyl)piperidin-2-amine
CID 174445756
3-(bromomethyl)-1-(3-phenylpropyl)pyrrolidine
CID 80691457
2-(bromomethyl)-1-[(3,4-dimethylphenyl)methyl]-3-methylpyrrolidine
CID 102785404
1-methyl-2-(3-phenylpropyl)-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazine
CID 47013593
hafnium;4-phenylbutylbenzene
CID 175889972

Frequently Asked Questions

What is the IUPAC name of 2-(bromomethyl)-3-methyl-1-(4-phenylbutyl)pyrrolidine?
The IUPAC name of 2-(bromomethyl)-3-methyl-1-(4-phenylbutyl)pyrrolidine (CID 102785255) is 2-(bromomethyl)-3-methyl-1-(4-phenylbutyl)pyrrolidine.
What is the SMILES notation for 2-(bromomethyl)-3-methyl-1-(4-phenylbutyl)pyrrolidine?
The canonical SMILES for 2-(bromomethyl)-3-methyl-1-(4-phenylbutyl)pyrrolidine is CC1CCN(CCCCc2ccccc2)C1CBr.
What is the InChIKey of 2-(bromomethyl)-3-methyl-1-(4-phenylbutyl)pyrrolidine?
The InChIKey is QHXGJCPPWZXNHM-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H24BrN/c1-14-10-12-18(16(14)13-17)11-6-5-9-15-7-3-2-4-8-15/h2-4,7-8,14,16H,5-6,9-13H2,1H3.
What are the key properties of 2-(bromomethyl)-3-methyl-1-(4-phenylbutyl)pyrrolidine?
2-(bromomethyl)-3-methyl-1-(4-phenylbutyl)pyrrolidine has a molecular weight of 310.28 g/mol, XLogP of 4.11, 6 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(bromomethyl)-3-methyl-1-(4-phenylbutyl)pyrrolidine is sourced from PubChem (CID 102785255), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).