2-[[(5-bromo-3-pyridinyl)methyl-cyclopropylamino]methyl]aniline

C16H18BrN3 — CID 104798300

IUPAC2-[[(5-bromo-3-pyridinyl)methyl-cyclopropylamino]methyl]aniline
SMILESNc1ccccc1CN(Cc1cncc(Br)c1)C1CC1
InChIInChI=1S/C16H18BrN3/c17-14-7-12(8-19-9-14)10-20(15-5-6-15)11-13-3-1-2-4-16(13)18/h1-4,7-9,15H,5-6,10-11,18H2
InChIKeyPMRSYERTDYYNCW-UHFFFAOYSA-N
MW332.25 g/mol
LogP3.59
Rot. Bonds5

About 2-[[(5-bromo-3-pyridinyl)methyl-cyclopropylamino]methyl]aniline

2-[[(5-bromo-3-pyridinyl)methyl-cyclopropylamino]methyl]aniline (PubChem CID 104798300) has the molecular formula C16H18BrN3 and a molecular weight of 332.25 g/mol. Its IUPAC name is 2-[[(5-bromo-3-pyridinyl)methyl-cyclopropylamino]methyl]aniline.

Molecular Properties

Compound Name2-[[(5-bromo-3-pyridinyl)methyl-cyclopropylamino]methyl]aniline
PubChem CID104798300
Molecular FormulaC16H18BrN3
Molecular Weight332.25 g/mol
Exact Mass331.07
IUPAC Name2-[[(5-bromo-3-pyridinyl)methyl-cyclopropylamino]methyl]aniline
SMILESNc1ccccc1CN(Cc1cncc(Br)c1)C1CC1
InChIInChI=1S/C16H18BrN3/c17-14-7-12(8-19-9-14)10-20(15-5-6-15)11-13-3-1-2-4-16(13)18/h1-4,7-9,15H,5-6,10-11,18H2
InChIKeyPMRSYERTDYYNCW-UHFFFAOYSA-N
XLogP3.59
TPSA42.15 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.25
LogP ≤ 53.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-[[benzyl(cyclopropyl)amino]methyl]aniline
CID 43460969
2-[(5-bromo-3-pyridinyl)methyl-cyclopropylamino]ethanol
CID 115586347
N-[(5-bromo-3-pyridinyl)methyl]-N-propylcyclopropanamine
CID 115611852
2-[[cyclopropyl(1,3-thiazol-5-ylmethyl)amino]methyl]aniline
CID 112640948
2-[[(5-bromothiophen-2-yl)methyl-cyclopropylamino]methyl]aniline
CID 43461005
2-[[(2-chloro-4-methylphenyl)methyl-cyclopropylamino]methyl]aniline
CID 106864211
N-[(2-aminophenyl)methyl]-5-bromo-3-chloro-N-cyclopropylpyridin-2-amine
CID 103582921
2-[[cyclopropyl(3-fluoropropyl)amino]methyl]aniline
CID 81105780
2-[(5-bromo-3-pyridinyl)methyl-cyclopentylamino]acetamide
CID 113224901
3-[(5-bromo-3-pyridinyl)methyl-cyclobutylamino]propan-1-ol
CID 102848808
2-[[cyclopropyl(2,2,2-trifluoroethyl)amino]methyl]aniline
CID 43460960
2-[[cyclopropyl(3-methylbutyl)amino]methyl]aniline
CID 43460982

Frequently Asked Questions

What is the IUPAC name of 2-[[(5-bromo-3-pyridinyl)methyl-cyclopropylamino]methyl]aniline?
The IUPAC name of 2-[[(5-bromo-3-pyridinyl)methyl-cyclopropylamino]methyl]aniline (CID 104798300) is 2-[[(5-bromo-3-pyridinyl)methyl-cyclopropylamino]methyl]aniline.
What is the SMILES notation for 2-[[(5-bromo-3-pyridinyl)methyl-cyclopropylamino]methyl]aniline?
The canonical SMILES for 2-[[(5-bromo-3-pyridinyl)methyl-cyclopropylamino]methyl]aniline is Nc1ccccc1CN(Cc1cncc(Br)c1)C1CC1.
What is the InChIKey of 2-[[(5-bromo-3-pyridinyl)methyl-cyclopropylamino]methyl]aniline?
The InChIKey is PMRSYERTDYYNCW-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18BrN3/c17-14-7-12(8-19-9-14)10-20(15-5-6-15)11-13-3-1-2-4-16(13)18/h1-4,7-9,15H,5-6,10-11,18H2.
What are the key properties of 2-[[(5-bromo-3-pyridinyl)methyl-cyclopropylamino]methyl]aniline?
2-[[(5-bromo-3-pyridinyl)methyl-cyclopropylamino]methyl]aniline has a molecular weight of 332.25 g/mol, XLogP of 3.59, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(5-bromo-3-pyridinyl)methyl-cyclopropylamino]methyl]aniline is sourced from PubChem (CID 104798300), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).