4-[[(4-bromophenyl)methyl-cyclopropylamino]methyl]aniline

C17H19BrN2 — CID 43460624

IUPAC4-[[(4-bromophenyl)methyl-cyclopropylamino]methyl]aniline
SMILESNc1ccc(CN(Cc2ccc(Br)cc2)C2CC2)cc1
InChIInChI=1S/C17H19BrN2/c18-15-5-1-13(2-6-15)11-20(17-9-10-17)12-14-3-7-16(19)8-4-14/h1-8,17H,9-12,19H2
InChIKeyYZZZFRCFPAHCEJ-UHFFFAOYSA-N
MW331.26 g/mol
LogP4.20
Rot. Bonds5

About 4-[[(4-bromophenyl)methyl-cyclopropylamino]methyl]aniline

4-[[(4-bromophenyl)methyl-cyclopropylamino]methyl]aniline (PubChem CID 43460624) has the molecular formula C17H19BrN2 and a molecular weight of 331.26 g/mol. Its IUPAC name is 4-[[(4-bromophenyl)methyl-cyclopropylamino]methyl]aniline.

Molecular Properties

Compound Name4-[[(4-bromophenyl)methyl-cyclopropylamino]methyl]aniline
PubChem CID43460624
Molecular FormulaC17H19BrN2
Molecular Weight331.26 g/mol
Exact Mass330.07
IUPAC Name4-[[(4-bromophenyl)methyl-cyclopropylamino]methyl]aniline
SMILESNc1ccc(CN(Cc2ccc(Br)cc2)C2CC2)cc1
InChIInChI=1S/C17H19BrN2/c18-15-5-1-13(2-6-15)11-20(17-9-10-17)12-14-3-7-16(19)8-4-14/h1-8,17H,9-12,19H2
InChIKeyYZZZFRCFPAHCEJ-UHFFFAOYSA-N
XLogP4.20
TPSA29.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.26
LogP ≤ 54.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_no_alk(40)', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}

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Related Compounds

N-[(4-bromophenyl)methyl]-N-(2-methylpropyl)cyclopropanamine
CID 60733586
N'-[(4-bromophenyl)methyl]-N'-cyclohexylethane-1,2-diamine
CID 39449548
4-[2-[benzyl(cyclopropyl)amino]ethyl]aniline
CID 43575140
N-[(4-aminophenyl)methyl]-N-ethylcycloheptanamine
CID 82929453
3-[(4-aminophenyl)methyl-cyclopropylamino]propanamide
CID 43460663
4-[[(2-chloro-5-fluorophenyl)methyl-cyclopropylamino]methyl]aniline
CID 102616422
4-[[methyl-(4-methylcyclohexyl)amino]methyl]aniline
CID 55135728
4-[(4-aminophenyl)methyl-cyclopropylamino]-2-methylbutan-2-ol
CID 79356213
2-[(4-aminophenyl)methyl-cyclopropylamino]-N,N-dimethylacetamide
CID 43384089
4-N-[(4-bromophenyl)methyl]-4-N-(2,2-diphenylethyl)cyclohexane-1,4-diamine
CID 23939860
4-[[cyclopropyl(3-ethylsulfonylpropyl)amino]methyl]aniline
CID 65093300
4-[[cyclopropyl(2-phenylsulfanylethyl)amino]methyl]aniline
CID 79227847

Frequently Asked Questions

What is the IUPAC name of 4-[[(4-bromophenyl)methyl-cyclopropylamino]methyl]aniline?
The IUPAC name of 4-[[(4-bromophenyl)methyl-cyclopropylamino]methyl]aniline (CID 43460624) is 4-[[(4-bromophenyl)methyl-cyclopropylamino]methyl]aniline.
What is the SMILES notation for 4-[[(4-bromophenyl)methyl-cyclopropylamino]methyl]aniline?
The canonical SMILES for 4-[[(4-bromophenyl)methyl-cyclopropylamino]methyl]aniline is Nc1ccc(CN(Cc2ccc(Br)cc2)C2CC2)cc1.
What is the InChIKey of 4-[[(4-bromophenyl)methyl-cyclopropylamino]methyl]aniline?
The InChIKey is YZZZFRCFPAHCEJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19BrN2/c18-15-5-1-13(2-6-15)11-20(17-9-10-17)12-14-3-7-16(19)8-4-14/h1-8,17H,9-12,19H2.
What are the key properties of 4-[[(4-bromophenyl)methyl-cyclopropylamino]methyl]aniline?
4-[[(4-bromophenyl)methyl-cyclopropylamino]methyl]aniline has a molecular weight of 331.26 g/mol, XLogP of 4.20, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[(4-bromophenyl)methyl-cyclopropylamino]methyl]aniline is sourced from PubChem (CID 43460624), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).