3-bromo-N-(3-pyrrolidin-1-ylpropyl)aniline

C13H19BrN2 — CID 59590019

IUPAC3-bromo-N-(3-pyrrolidin-1-ylpropyl)aniline
SMILESBrc1cccc(NCCCN2CCCC2)c1
InChIInChI=1S/C13H19BrN2/c14-12-5-3-6-13(11-12)15-7-4-10-16-8-1-2-9-16/h3,5-6,11,15H,1-2,4,7-10H2
InChIKeyGLSCVGXEWKZBEG-UHFFFAOYSA-N
MW283.21 g/mol
LogP3.35
Rot. Bonds5

About 3-bromo-N-(3-pyrrolidin-1-ylpropyl)aniline

3-bromo-N-(3-pyrrolidin-1-ylpropyl)aniline (PubChem CID 59590019) has the molecular formula C13H19BrN2 and a molecular weight of 283.21 g/mol. Its IUPAC name is 3-bromo-N-(3-pyrrolidin-1-ylpropyl)aniline.

Molecular Properties

Compound Name3-bromo-N-(3-pyrrolidin-1-ylpropyl)aniline
PubChem CID59590019
Molecular FormulaC13H19BrN2
Molecular Weight283.21 g/mol
Exact Mass282.07
IUPAC Name3-bromo-N-(3-pyrrolidin-1-ylpropyl)aniline
SMILESBrc1cccc(NCCCN2CCCC2)c1
InChIInChI=1S/C13H19BrN2/c14-12-5-3-6-13(11-12)15-7-4-10-16-8-1-2-9-16/h3,5-6,11,15H,1-2,4,7-10H2
InChIKeyGLSCVGXEWKZBEG-UHFFFAOYSA-N
XLogP3.35
TPSA15.27 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.21
LogP ≤ 53.35
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

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N-(4-piperidin-1-ylbutyl)aniline
CID 67607520
3-bromo-N-[2-(4-tert-butylpiperidin-1-yl)ethyl]aniline
CID 63502175
N-[1-(3-bromophenyl)ethyl]-3-pyrrolidin-1-ylpropan-1-amine
CID 43203840
N-(6-piperidin-1-ylhexyl)aniline
CID 70509590
N-[2-(azepan-1-yl)ethyl]-3-fluoroaniline
CID 62575706
5-(3-bromoanilino)pentan-1-ol
CID 62227140
3-bromo-N-octylaniline
CID 43129310
2,6-dichloro-N-(3-pyrrolidin-1-ylpropyl)aniline
CID 65498984
3-bromo-N-(4,4,4-trifluorobutyl)aniline
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4-chloro-N-(3-pyrrolidin-1-ylpropyl)aniline
CID 61494408

Frequently Asked Questions

What is the IUPAC name of 3-bromo-N-(3-pyrrolidin-1-ylpropyl)aniline?
The IUPAC name of 3-bromo-N-(3-pyrrolidin-1-ylpropyl)aniline (CID 59590019) is 3-bromo-N-(3-pyrrolidin-1-ylpropyl)aniline.
What is the SMILES notation for 3-bromo-N-(3-pyrrolidin-1-ylpropyl)aniline?
The canonical SMILES for 3-bromo-N-(3-pyrrolidin-1-ylpropyl)aniline is Brc1cccc(NCCCN2CCCC2)c1.
What is the InChIKey of 3-bromo-N-(3-pyrrolidin-1-ylpropyl)aniline?
The InChIKey is GLSCVGXEWKZBEG-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19BrN2/c14-12-5-3-6-13(11-12)15-7-4-10-16-8-1-2-9-16/h3,5-6,11,15H,1-2,4,7-10H2.
What are the key properties of 3-bromo-N-(3-pyrrolidin-1-ylpropyl)aniline?
3-bromo-N-(3-pyrrolidin-1-ylpropyl)aniline has a molecular weight of 283.21 g/mol, XLogP of 3.35, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-N-(3-pyrrolidin-1-ylpropyl)aniline is sourced from PubChem (CID 59590019), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).