N-[[3-[2-(2-bromo-4-methylphenyl)ethynyl]phenyl]methyl]-1-pyrrolidin-3-ylmethanamine

C21H23BrN2 — CID 135174165

IUPACN-[[3-[2-(2-bromo-4-methylphenyl)ethynyl]phenyl]methyl]-1-pyrrolidin-3-ylmethanamine
SMILESCc1ccc(C#Cc2cccc(CNCC3CCNC3)c2)c(Br)c1
InChIInChI=1S/C21H23BrN2/c1-16-5-7-20(21(22)11-16)8-6-17-3-2-4-18(12-17)13-24-15-19-9-10-23-14-19/h2-5,7,11-12,19,23-24H,9-10,13-15H2,1H3
InChIKeyYSBCYSAZZDNSTJ-UHFFFAOYSA-N
MW383.33 g/mol
LogP3.86
Rot. Bonds4

About N-[[3-[2-(2-bromo-4-methylphenyl)ethynyl]phenyl]methyl]-1-pyrrolidin-3-ylmethanamine

N-[[3-[2-(2-bromo-4-methylphenyl)ethynyl]phenyl]methyl]-1-pyrrolidin-3-ylmethanamine (PubChem CID 135174165) has the molecular formula C21H23BrN2 and a molecular weight of 383.33 g/mol. Its IUPAC name is N-[[3-[2-(2-bromo-4-methylphenyl)ethynyl]phenyl]methyl]-1-pyrrolidin-3-ylmethanamine.

Molecular Properties

Compound NameN-[[3-[2-(2-bromo-4-methylphenyl)ethynyl]phenyl]methyl]-1-pyrrolidin-3-ylmethanamine
PubChem CID135174165
Molecular FormulaC21H23BrN2
Molecular Weight383.33 g/mol
Exact Mass382.10
IUPAC NameN-[[3-[2-(2-bromo-4-methylphenyl)ethynyl]phenyl]methyl]-1-pyrrolidin-3-ylmethanamine
SMILESCc1ccc(C#Cc2cccc(CNCC3CCNC3)c2)c(Br)c1
InChIInChI=1S/C21H23BrN2/c1-16-5-7-20(21(22)11-16)8-6-17-3-2-4-18(12-17)13-24-15-19-9-10-23-14-19/h2-5,7,11-12,19,23-24H,9-10,13-15H2,1H3
InChIKeyYSBCYSAZZDNSTJ-UHFFFAOYSA-N
XLogP3.86
TPSA24.06 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.33
LogP ≤ 53.86
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

N-benzyl-1-[(3S)-pyrrolidin-3-yl]methanamine
CID 10726362
N-[[3-(2-bromo-4-chlorophenyl)phenyl]methyl]-1-pyrrolidin-3-ylmethanamine
CID 135174667
N-(naphthalen-2-ylmethyl)-1-pyrrolidin-3-ylmethanamine
CID 115208869
N-[(6-methylnaphthalen-2-yl)methyl]-1-piperidin-4-ylmethanamine
CID 115209974
N-[(3-pyrimidin-5-ylphenyl)methyl]-1-pyrrolidin-3-ylmethanamine
CID 155958402
2-(3-methylphenyl)-N-(piperidin-3-ylmethyl)ethanamine
CID 80555044
N-[(3-chlorophenyl)methyl]-1-[(3S)-piperidin-3-yl]methanamine
CID 95731896
3-[(2-bromo-4-methylphenyl)methyl]pyrrolidine
CID 84804659
2-(3,4-dimethylphenyl)-N-(pyrrolidin-3-ylmethyl)ethanamine
CID 115208960
3-[(3-methylphenyl)methyl]pyrrolidine
CID 55252909
3-(3-methylphenyl)-N-(pyrrolidin-3-ylmethyl)propanamide
CID 80563288
N-[(4-methoxy-3-propan-2-ylphenyl)methyl]-1-pyrrolidin-3-ylmethanamine
CID 115208775

Frequently Asked Questions

What is the IUPAC name of N-[[3-[2-(2-bromo-4-methylphenyl)ethynyl]phenyl]methyl]-1-pyrrolidin-3-ylmethanamine?
The IUPAC name of N-[[3-[2-(2-bromo-4-methylphenyl)ethynyl]phenyl]methyl]-1-pyrrolidin-3-ylmethanamine (CID 135174165) is N-[[3-[2-(2-bromo-4-methylphenyl)ethynyl]phenyl]methyl]-1-pyrrolidin-3-ylmethanamine.
What is the SMILES notation for N-[[3-[2-(2-bromo-4-methylphenyl)ethynyl]phenyl]methyl]-1-pyrrolidin-3-ylmethanamine?
The canonical SMILES for N-[[3-[2-(2-bromo-4-methylphenyl)ethynyl]phenyl]methyl]-1-pyrrolidin-3-ylmethanamine is Cc1ccc(C#Cc2cccc(CNCC3CCNC3)c2)c(Br)c1.
What is the InChIKey of N-[[3-[2-(2-bromo-4-methylphenyl)ethynyl]phenyl]methyl]-1-pyrrolidin-3-ylmethanamine?
The InChIKey is YSBCYSAZZDNSTJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23BrN2/c1-16-5-7-20(21(22)11-16)8-6-17-3-2-4-18(12-17)13-24-15-19-9-10-23-14-19/h2-5,7,11-12,19,23-24H,9-10,13-15H2,1H3.
What are the key properties of N-[[3-[2-(2-bromo-4-methylphenyl)ethynyl]phenyl]methyl]-1-pyrrolidin-3-ylmethanamine?
N-[[3-[2-(2-bromo-4-methylphenyl)ethynyl]phenyl]methyl]-1-pyrrolidin-3-ylmethanamine has a molecular weight of 383.33 g/mol, XLogP of 3.86, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[3-[2-(2-bromo-4-methylphenyl)ethynyl]phenyl]methyl]-1-pyrrolidin-3-ylmethanamine is sourced from PubChem (CID 135174165), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).