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

C14H21BrN2 — CID 115210337

IUPACN-[(5-bromo-2-methylphenyl)methyl]-2-pyrrolidin-2-ylethanamine
SMILESCc1ccc(Br)cc1CNCCC1CCCN1
InChIInChI=1S/C14H21BrN2/c1-11-4-5-13(15)9-12(11)10-16-8-6-14-3-2-7-17-14/h4-5,9,14,16-17H,2-3,6-8,10H2,1H3
InChIKeySYCSKPJAYKKBPH-UHFFFAOYSA-N
MW297.24 g/mol
LogP2.99
Rot. Bonds5

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

N-[(5-bromo-2-methylphenyl)methyl]-2-pyrrolidin-2-ylethanamine (PubChem CID 115210337) 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-2-ylethanamine.

Molecular Properties

Compound NameN-[(5-bromo-2-methylphenyl)methyl]-2-pyrrolidin-2-ylethanamine
PubChem CID115210337
Molecular FormulaC14H21BrN2
Molecular Weight297.24 g/mol
Exact Mass296.09
IUPAC NameN-[(5-bromo-2-methylphenyl)methyl]-2-pyrrolidin-2-ylethanamine
SMILESCc1ccc(Br)cc1CNCCC1CCCN1
InChIInChI=1S/C14H21BrN2/c1-11-4-5-13(15)9-12(11)10-16-8-6-14-3-2-7-17-14/h4-5,9,14,16-17H,2-3,6-8,10H2,1H3
InChIKeySYCSKPJAYKKBPH-UHFFFAOYSA-N
XLogP2.99
TPSA24.06 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.24
LogP ≤ 52.99
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

N-[(2,5-dimethylphenyl)methyl]-2-piperidin-2-ylethanamine
CID 115211084
N-[(5-bromo-2-methoxyphenyl)methyl]-2-piperidin-2-ylethanamine
CID 115211100
2-(5-bromo-2-methylphenyl)-2-methyl-N-(2-pyrrolidin-2-ylethyl)propan-1-amine
CID 115210512
5-bromo-2-methyl-N-(2-pyrrolidin-2-ylethyl)aniline
CID 115210168
N-[(2,4-dimethylphenyl)methyl]-2-piperidin-2-ylethanamine
CID 115211094
N-[2-(5-bromo-2-methylphenyl)ethyl]-N-methyl-2-pyrrolidin-2-ylethanamine
CID 115210481
N-[(2-methyl-5-propan-2-ylphenyl)methyl]-1-pyrrolidin-2-ylmethanamine
CID 115208280
N-[(2-chloro-5-fluoro-4-methylphenyl)methyl]-2-piperidin-2-ylethanamine
CID 117045063
N-[(5-bromo-2-methylphenyl)methyl]-2-pyrrolidin-1-ylethanamine
CID 113406182
N-[(5-bromo-2-methylphenyl)methyl]propan-1-amine
CID 65307998
N-[(4-bromo-2-methylphenyl)methyl]-2-pyrrolidin-2-ylacetamide
CID 119780998
2-(2,5-dimethylphenyl)-N-[2-[(2S)-pyrrolidin-2-yl]ethyl]acetamide
CID 104955056

Frequently Asked Questions

What is the IUPAC name of N-[(5-bromo-2-methylphenyl)methyl]-2-pyrrolidin-2-ylethanamine?
The IUPAC name of N-[(5-bromo-2-methylphenyl)methyl]-2-pyrrolidin-2-ylethanamine (CID 115210337) is N-[(5-bromo-2-methylphenyl)methyl]-2-pyrrolidin-2-ylethanamine.
What is the SMILES notation for N-[(5-bromo-2-methylphenyl)methyl]-2-pyrrolidin-2-ylethanamine?
The canonical SMILES for N-[(5-bromo-2-methylphenyl)methyl]-2-pyrrolidin-2-ylethanamine is Cc1ccc(Br)cc1CNCCC1CCCN1.
What is the InChIKey of N-[(5-bromo-2-methylphenyl)methyl]-2-pyrrolidin-2-ylethanamine?
The InChIKey is SYCSKPJAYKKBPH-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21BrN2/c1-11-4-5-13(15)9-12(11)10-16-8-6-14-3-2-7-17-14/h4-5,9,14,16-17H,2-3,6-8,10H2,1H3.
What are the key properties of N-[(5-bromo-2-methylphenyl)methyl]-2-pyrrolidin-2-ylethanamine?
N-[(5-bromo-2-methylphenyl)methyl]-2-pyrrolidin-2-ylethanamine has a molecular weight of 297.24 g/mol, XLogP of 2.99, 5 rotatable bonds, 2 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-2-ylethanamine is sourced from PubChem (CID 115210337), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).