5-bromo-2-[(3-propan-2-ylpyrrolidin-1-yl)methyl]aniline

C14H21BrN2 — CID 113417884

IUPAC5-bromo-2-[(3-propan-2-ylpyrrolidin-1-yl)methyl]aniline
SMILESCC(C)C1CCN(Cc2ccc(Br)cc2N)C1
InChIInChI=1S/C14H21BrN2/c1-10(2)11-5-6-17(8-11)9-12-3-4-13(15)7-14(12)16/h3-4,7,10-11H,5-6,8-9,16H2,1-2H3
InChIKeyLZHOMZYDGSJNEQ-UHFFFAOYSA-N
MW297.24 g/mol
LogP3.51
Rot. Bonds3

About 5-bromo-2-[(3-propan-2-ylpyrrolidin-1-yl)methyl]aniline

5-bromo-2-[(3-propan-2-ylpyrrolidin-1-yl)methyl]aniline (PubChem CID 113417884) has the molecular formula C14H21BrN2 and a molecular weight of 297.24 g/mol. Its IUPAC name is 5-bromo-2-[(3-propan-2-ylpyrrolidin-1-yl)methyl]aniline.

Molecular Properties

Compound Name5-bromo-2-[(3-propan-2-ylpyrrolidin-1-yl)methyl]aniline
PubChem CID113417884
Molecular FormulaC14H21BrN2
Molecular Weight297.24 g/mol
Exact Mass296.09
IUPAC Name5-bromo-2-[(3-propan-2-ylpyrrolidin-1-yl)methyl]aniline
SMILESCC(C)C1CCN(Cc2ccc(Br)cc2N)C1
InChIInChI=1S/C14H21BrN2/c1-10(2)11-5-6-17(8-11)9-12-3-4-13(15)7-14(12)16/h3-4,7,10-11H,5-6,8-9,16H2,1-2H3
InChIKeyLZHOMZYDGSJNEQ-UHFFFAOYSA-N
XLogP3.51
TPSA29.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.24
LogP ≤ 53.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

5-bromo-2-[(4-ethylazepan-1-yl)methyl]aniline
CID 79713595
2-fluoro-6-[(3-propan-2-ylpyrrolidin-1-yl)methyl]aniline
CID 113417882
5-bromo-2-[[3-(methoxymethyl)piperidin-1-yl]methyl]aniline
CID 106586019
5-bromo-2-[[4-(cyclopropylmethyl)piperazin-1-yl]methyl]aniline
CID 79713383
2-amino-6-[(3-propan-2-ylpyrrolidin-1-yl)methyl]benzoic acid
CID 104824862
1-[(2-amino-4-bromophenyl)methyl]piperidine-3-carboxamide
CID 114380375
1-[(2-amino-4-bromophenyl)methyl]-N-methylpiperidine-4-carboxamide
CID 114380391
1-[4-bromo-2-(4-propan-2-ylpiperidin-1-yl)phenyl]butan-2-amine
CID 103503911
methyl 3-bromo-4-[(3-propan-2-ylpyrrolidin-1-yl)methyl]benzoate
CID 102768100
1-[1-[(5-bromo-2-chlorophenyl)methyl]piperidin-4-yl]ethanamine
CID 103815438
1-[(2-bromo-4-fluorophenyl)methyl]-4-propan-2-ylpiperidine
CID 103501620
1-[4-[(2-amino-4-bromophenyl)methyl]piperazin-1-yl]-2-methylpropan-2-ol
CID 114380449

Frequently Asked Questions

What is the IUPAC name of 5-bromo-2-[(3-propan-2-ylpyrrolidin-1-yl)methyl]aniline?
The IUPAC name of 5-bromo-2-[(3-propan-2-ylpyrrolidin-1-yl)methyl]aniline (CID 113417884) is 5-bromo-2-[(3-propan-2-ylpyrrolidin-1-yl)methyl]aniline.
What is the SMILES notation for 5-bromo-2-[(3-propan-2-ylpyrrolidin-1-yl)methyl]aniline?
The canonical SMILES for 5-bromo-2-[(3-propan-2-ylpyrrolidin-1-yl)methyl]aniline is CC(C)C1CCN(Cc2ccc(Br)cc2N)C1.
What is the InChIKey of 5-bromo-2-[(3-propan-2-ylpyrrolidin-1-yl)methyl]aniline?
The InChIKey is LZHOMZYDGSJNEQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21BrN2/c1-10(2)11-5-6-17(8-11)9-12-3-4-13(15)7-14(12)16/h3-4,7,10-11H,5-6,8-9,16H2,1-2H3.
What are the key properties of 5-bromo-2-[(3-propan-2-ylpyrrolidin-1-yl)methyl]aniline?
5-bromo-2-[(3-propan-2-ylpyrrolidin-1-yl)methyl]aniline has a molecular weight of 297.24 g/mol, XLogP of 3.51, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-2-[(3-propan-2-ylpyrrolidin-1-yl)methyl]aniline is sourced from PubChem (CID 113417884), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).