N-[(5-bromo-2-methylphenyl)methyl]-2-pyrrolidin-1-ylethanamine

C14H21BrN2 — CID 113406182

IUPACN-[(5-bromo-2-methylphenyl)methyl]-2-pyrrolidin-1-ylethanamine
SMILESCc1ccc(Br)cc1CNCCN1CCCC1
InChIInChI=1S/C14H21BrN2/c1-12-4-5-14(15)10-13(12)11-16-6-9-17-7-2-3-8-17/h4-5,10,16H,2-3,6-9,11H2,1H3
InChIKeySHFHINPUFFSVSI-UHFFFAOYSA-N
MW297.24 g/mol
LogP2.94
Rot. Bonds5

About N-[(5-bromo-2-methylphenyl)methyl]-2-pyrrolidin-1-ylethanamine

N-[(5-bromo-2-methylphenyl)methyl]-2-pyrrolidin-1-ylethanamine (PubChem CID 113406182) has the molecular formula C14H21BrN2 and a molecular weight of 297.24 g/mol. Its IUPAC name is N-[(5-bromo-2-methylphenyl)methyl]-2-pyrrolidin-1-ylethanamine.

Molecular Properties

Compound NameN-[(5-bromo-2-methylphenyl)methyl]-2-pyrrolidin-1-ylethanamine
PubChem CID113406182
Molecular FormulaC14H21BrN2
Molecular Weight297.24 g/mol
Exact Mass296.09
IUPAC NameN-[(5-bromo-2-methylphenyl)methyl]-2-pyrrolidin-1-ylethanamine
SMILESCc1ccc(Br)cc1CNCCN1CCCC1
InChIInChI=1S/C14H21BrN2/c1-12-4-5-14(15)10-13(12)11-16-6-9-17-7-2-3-8-17/h4-5,10,16H,2-3,6-9,11H2,1H3
InChIKeySHFHINPUFFSVSI-UHFFFAOYSA-N
XLogP2.94
TPSA15.27 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.24
LogP ≤ 52.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

N-[(4-bromo-2-methylphenyl)methyl]-2-piperidin-1-ylethanamine
CID 112699271
2-(azepan-1-yl)-N-[(2-methylphenyl)methyl]ethanamine
CID 60751882
N-[[5-bromo-2-(difluoromethoxy)phenyl]methyl]-2-pyrrolidin-1-ylethanamine
CID 43221984
N-[(5-bromo-2-methylphenyl)methyl]propan-1-amine
CID 65307998
N-[(2,4-dibromophenyl)methyl]-3-pyrrolidin-1-ylpropan-1-amine
CID 107938811
1-(5-bromo-2-methylphenyl)-N-(piperazin-1-ylmethyl)methanamine
CID 115230024
3-[(5-bromo-2-methylphenyl)methylamino]propane-1-thiol
CID 115224928
2-(azepan-1-yl)-N-[(1,2,5-trimethylpyrrol-3-yl)methyl]ethanamine
CID 62475138
N-[(5-bromo-2-methylphenyl)methyl]-2-pyrrolidin-2-ylethanamine
CID 115210337
N-[(2,5-dimethylthiophen-3-yl)methyl]-2-piperidin-1-ylethanamine
CID 54976929
N-[[5-bromo-2-(2-pyrrolidin-1-ylethoxy)phenyl]methyl]ethanamine
CID 60883674
5-bromo-2-methyl-N-(2-pyrrolidin-1-ylethyl)benzenesulfonamide
CID 60661463

Frequently Asked Questions

What is the IUPAC name of N-[(5-bromo-2-methylphenyl)methyl]-2-pyrrolidin-1-ylethanamine?
The IUPAC name of N-[(5-bromo-2-methylphenyl)methyl]-2-pyrrolidin-1-ylethanamine (CID 113406182) is N-[(5-bromo-2-methylphenyl)methyl]-2-pyrrolidin-1-ylethanamine.
What is the SMILES notation for N-[(5-bromo-2-methylphenyl)methyl]-2-pyrrolidin-1-ylethanamine?
The canonical SMILES for N-[(5-bromo-2-methylphenyl)methyl]-2-pyrrolidin-1-ylethanamine is Cc1ccc(Br)cc1CNCCN1CCCC1.
What is the InChIKey of N-[(5-bromo-2-methylphenyl)methyl]-2-pyrrolidin-1-ylethanamine?
The InChIKey is SHFHINPUFFSVSI-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21BrN2/c1-12-4-5-14(15)10-13(12)11-16-6-9-17-7-2-3-8-17/h4-5,10,16H,2-3,6-9,11H2,1H3.
What are the key properties of N-[(5-bromo-2-methylphenyl)methyl]-2-pyrrolidin-1-ylethanamine?
N-[(5-bromo-2-methylphenyl)methyl]-2-pyrrolidin-1-ylethanamine has a molecular weight of 297.24 g/mol, XLogP of 2.94, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(5-bromo-2-methylphenyl)methyl]-2-pyrrolidin-1-ylethanamine is sourced from PubChem (CID 113406182), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).