2-bromo-4-methyl-N-(3-pyrrolidin-1-ylpropyl)aniline

C14H21BrN2 — CID 54960857

IUPAC2-bromo-4-methyl-N-(3-pyrrolidin-1-ylpropyl)aniline
SMILESCc1ccc(NCCCN2CCCC2)c(Br)c1
InChIInChI=1S/C14H21BrN2/c1-12-5-6-14(13(15)11-12)16-7-4-10-17-8-2-3-9-17/h5-6,11,16H,2-4,7-10H2,1H3
InChIKeyKMYYZFZIZMDTBQ-UHFFFAOYSA-N
MW297.24 g/mol
LogP3.66
Rot. Bonds5

About 2-bromo-4-methyl-N-(3-pyrrolidin-1-ylpropyl)aniline

2-bromo-4-methyl-N-(3-pyrrolidin-1-ylpropyl)aniline (PubChem CID 54960857) has the molecular formula C14H21BrN2 and a molecular weight of 297.24 g/mol. Its IUPAC name is 2-bromo-4-methyl-N-(3-pyrrolidin-1-ylpropyl)aniline.

Molecular Properties

Compound Name2-bromo-4-methyl-N-(3-pyrrolidin-1-ylpropyl)aniline
PubChem CID54960857
Molecular FormulaC14H21BrN2
Molecular Weight297.24 g/mol
Exact Mass296.09
IUPAC Name2-bromo-4-methyl-N-(3-pyrrolidin-1-ylpropyl)aniline
SMILESCc1ccc(NCCCN2CCCC2)c(Br)c1
InChIInChI=1S/C14H21BrN2/c1-12-5-6-14(13(15)11-12)16-7-4-10-17-8-2-3-9-17/h5-6,11,16H,2-4,7-10H2,1H3
InChIKeyKMYYZFZIZMDTBQ-UHFFFAOYSA-N
XLogP3.66
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 ≤ 53.66
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

2-bromo-4-methyl-N-(3-piperidin-1-ylpropyl)benzenesulfonamide
CID 60731580
1-N-[2-(azepan-1-yl)ethyl]-4-methylbenzene-1,2-diamine
CID 61242311
1-[3-(2-bromo-4-methylphenoxy)propyl]pyrrolidine
CID 2299479
2-fluoro-5-methyl-N-(2-pyrrolidin-1-ylethyl)aniline
CID 107911386
5-bromo-6-methyl-N-(3-pyrrolidin-1-ylpropyl)pyridin-2-amine
CID 114046561
4-bromo-5-fluoro-1-N-(3-pyrrolidin-1-ylpropyl)benzene-1,2-diamine
CID 66110748
2-fluoro-5-methyl-N-(3-pyrrolidin-1-ylpropyl)benzenesulfonamide
CID 47031499
2-amino-4-methyl-N-(3-piperidin-1-ylpropyl)benzenesulfonamide
CID 61106774
4-[2-(azepan-1-yl)ethylamino]-3-bromobenzonitrile
CID 82809933
2,4-dimethoxy-N-(3-piperidin-1-ylpropyl)aniline
CID 82093801
5-methyl-2-(3-morpholin-4-ylpropylamino)benzonitrile
CID 107927013
2-chloro-4-fluoro-N-(3-pyrrolidin-1-ylpropyl)aniline
CID 54960814

Frequently Asked Questions

What is the IUPAC name of 2-bromo-4-methyl-N-(3-pyrrolidin-1-ylpropyl)aniline?
The IUPAC name of 2-bromo-4-methyl-N-(3-pyrrolidin-1-ylpropyl)aniline (CID 54960857) is 2-bromo-4-methyl-N-(3-pyrrolidin-1-ylpropyl)aniline.
What is the SMILES notation for 2-bromo-4-methyl-N-(3-pyrrolidin-1-ylpropyl)aniline?
The canonical SMILES for 2-bromo-4-methyl-N-(3-pyrrolidin-1-ylpropyl)aniline is Cc1ccc(NCCCN2CCCC2)c(Br)c1.
What is the InChIKey of 2-bromo-4-methyl-N-(3-pyrrolidin-1-ylpropyl)aniline?
The InChIKey is KMYYZFZIZMDTBQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21BrN2/c1-12-5-6-14(13(15)11-12)16-7-4-10-17-8-2-3-9-17/h5-6,11,16H,2-4,7-10H2,1H3.
What are the key properties of 2-bromo-4-methyl-N-(3-pyrrolidin-1-ylpropyl)aniline?
2-bromo-4-methyl-N-(3-pyrrolidin-1-ylpropyl)aniline has a molecular weight of 297.24 g/mol, XLogP of 3.66, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-4-methyl-N-(3-pyrrolidin-1-ylpropyl)aniline is sourced from PubChem (CID 54960857), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).