N-[(4-bromo-2-pyrrolidin-1-ylphenyl)methyl]propan-1-amine

C14H21BrN2 — CID 43280272

IUPACN-[(4-bromo-2-pyrrolidin-1-ylphenyl)methyl]propan-1-amine
SMILESCCCNCc1ccc(Br)cc1N1CCCC1
InChIInChI=1S/C14H21BrN2/c1-2-7-16-11-12-5-6-13(15)10-14(12)17-8-3-4-9-17/h5-6,10,16H,2-4,7-9,11H2,1H3
InChIKeyAEAJINPRFLPOSN-UHFFFAOYSA-N
MW297.24 g/mol
LogP3.55
Rot. Bonds5

About N-[(4-bromo-2-pyrrolidin-1-ylphenyl)methyl]propan-1-amine

N-[(4-bromo-2-pyrrolidin-1-ylphenyl)methyl]propan-1-amine (PubChem CID 43280272) has the molecular formula C14H21BrN2 and a molecular weight of 297.24 g/mol. Its IUPAC name is N-[(4-bromo-2-pyrrolidin-1-ylphenyl)methyl]propan-1-amine.

Molecular Properties

Compound NameN-[(4-bromo-2-pyrrolidin-1-ylphenyl)methyl]propan-1-amine
PubChem CID43280272
Molecular FormulaC14H21BrN2
Molecular Weight297.24 g/mol
Exact Mass296.09
IUPAC NameN-[(4-bromo-2-pyrrolidin-1-ylphenyl)methyl]propan-1-amine
SMILESCCCNCc1ccc(Br)cc1N1CCCC1
InChIInChI=1S/C14H21BrN2/c1-2-7-16-11-12-5-6-13(15)10-14(12)17-8-3-4-9-17/h5-6,10,16H,2-4,7-9,11H2,1H3
InChIKeyAEAJINPRFLPOSN-UHFFFAOYSA-N
XLogP3.55
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 ≤ 53.55
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

1-[5-bromo-2-(propylaminomethyl)phenyl]piperidin-4-ol
CID 43281090
N-[[4-bromo-2-(4-methoxypiperidin-1-yl)phenyl]methyl]propan-1-amine
CID 43373114
1-(4-bromo-2-piperidin-1-ylphenyl)-N-methylmethanamine
CID 43281124
N-[[4-bromo-2-(2,2-dimethylpyrrolidin-1-yl)phenyl]methyl]propan-1-amine
CID 63217536
N-[[4-bromo-2-(2-ethylpyrrolidin-1-yl)phenyl]methyl]propan-1-amine
CID 54885884
N-[[2-(azepan-1-yl)-4-bromophenyl]methyl]-2-methylpropan-2-amine
CID 63566560
N-[[4-bromo-2-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)phenyl]methyl]propan-1-amine
CID 43280572
N-[[4-bromo-2-(4-methylpiperazin-1-yl)phenyl]methyl]ethanamine
CID 43280395
N-[[4-bromo-2-(1,4-thiazepan-4-yl)phenyl]methyl]-2-methoxyethanamine
CID 63059908
1-[5-bromo-2-(chloromethyl)phenyl]pyrrolidine
CID 43365127
N-[(4-bromo-2-piperidin-1-ylphenyl)methyl]cyclopentanamine
CID 170453756
N-[(5-chloro-2-piperidin-1-ylphenyl)methyl]propan-1-amine
CID 114847580

Frequently Asked Questions

What is the IUPAC name of N-[(4-bromo-2-pyrrolidin-1-ylphenyl)methyl]propan-1-amine?
The IUPAC name of N-[(4-bromo-2-pyrrolidin-1-ylphenyl)methyl]propan-1-amine (CID 43280272) is N-[(4-bromo-2-pyrrolidin-1-ylphenyl)methyl]propan-1-amine.
What is the SMILES notation for N-[(4-bromo-2-pyrrolidin-1-ylphenyl)methyl]propan-1-amine?
The canonical SMILES for N-[(4-bromo-2-pyrrolidin-1-ylphenyl)methyl]propan-1-amine is CCCNCc1ccc(Br)cc1N1CCCC1.
What is the InChIKey of N-[(4-bromo-2-pyrrolidin-1-ylphenyl)methyl]propan-1-amine?
The InChIKey is AEAJINPRFLPOSN-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21BrN2/c1-2-7-16-11-12-5-6-13(15)10-14(12)17-8-3-4-9-17/h5-6,10,16H,2-4,7-9,11H2,1H3.
What are the key properties of N-[(4-bromo-2-pyrrolidin-1-ylphenyl)methyl]propan-1-amine?
N-[(4-bromo-2-pyrrolidin-1-ylphenyl)methyl]propan-1-amine has a molecular weight of 297.24 g/mol, XLogP of 3.55, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4-bromo-2-pyrrolidin-1-ylphenyl)methyl]propan-1-amine is sourced from PubChem (CID 43280272), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).