2-bromo-5-[[1-cyclopropylethyl(methyl)amino]methyl]aniline

C13H19BrN2 — CID 115557018

IUPAC2-bromo-5-[[1-cyclopropylethyl(methyl)amino]methyl]aniline
SMILESCC(C1CC1)N(C)Cc1ccc(Br)c(N)c1
InChIInChI=1S/C13H19BrN2/c1-9(11-4-5-11)16(2)8-10-3-6-12(14)13(15)7-10/h3,6-7,9,11H,4-5,8,15H2,1-2H3
InChIKeyQMMNQAWCOAYLAV-UHFFFAOYSA-N
MW283.21 g/mol
LogP3.26
Rot. Bonds4

About 2-bromo-5-[[1-cyclopropylethyl(methyl)amino]methyl]aniline

2-bromo-5-[[1-cyclopropylethyl(methyl)amino]methyl]aniline (PubChem CID 115557018) has the molecular formula C13H19BrN2 and a molecular weight of 283.21 g/mol. Its IUPAC name is 2-bromo-5-[[1-cyclopropylethyl(methyl)amino]methyl]aniline.

Molecular Properties

Compound Name2-bromo-5-[[1-cyclopropylethyl(methyl)amino]methyl]aniline
PubChem CID115557018
Molecular FormulaC13H19BrN2
Molecular Weight283.21 g/mol
Exact Mass282.07
IUPAC Name2-bromo-5-[[1-cyclopropylethyl(methyl)amino]methyl]aniline
SMILESCC(C1CC1)N(C)Cc1ccc(Br)c(N)c1
InChIInChI=1S/C13H19BrN2/c1-9(11-4-5-11)16(2)8-10-3-6-12(14)13(15)7-10/h3,6-7,9,11H,4-5,8,15H2,1-2H3
InChIKeyQMMNQAWCOAYLAV-UHFFFAOYSA-N
XLogP3.26
TPSA29.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.21
LogP ≤ 53.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

2-bromo-5-[[cyclobutylmethyl(methyl)amino]methyl]aniline
CID 115557165
2-bromo-5-[[cyclopentylmethyl(methyl)amino]methyl]aniline
CID 115557204
2-bromo-5-[[cyclohexylmethyl(methyl)amino]methyl]aniline
CID 113335088
2-bromo-5-[[(4-fluorophenyl)methyl-methylamino]methyl]aniline
CID 115557025
2-bromo-5-[[(4-chlorophenyl)methyl-methylamino]methyl]aniline
CID 115557065
4-bromo-1-N-(1-cyclopropylethyl)-1-N-methylbenzene-1,2-diamine
CID 43568860
1-[1-[(3-amino-4-bromophenyl)methyl]pyrrolidin-3-yl]ethanol
CID 112624535
2-bromo-5-[[methyl-[(1-methylpyrazol-4-yl)methyl]amino]methyl]aniline
CID 115557082
4-(bromomethyl)-N-(1-cyclopropylethyl)-N,2-dimethylaniline
CID 107080392
4-bromo-2-N-(1-cyclopropylethyl)-5-fluoro-2-N-methylbenzene-1,2-diamine
CID 116735526
2-bromo-5-ethylaniline;hydrochloride
CID 126796901
4-(aminomethyl)-N-(1-cyclopropylethyl)-N-methylaniline
CID 43568641

Frequently Asked Questions

What is the IUPAC name of 2-bromo-5-[[1-cyclopropylethyl(methyl)amino]methyl]aniline?
The IUPAC name of 2-bromo-5-[[1-cyclopropylethyl(methyl)amino]methyl]aniline (CID 115557018) is 2-bromo-5-[[1-cyclopropylethyl(methyl)amino]methyl]aniline.
What is the SMILES notation for 2-bromo-5-[[1-cyclopropylethyl(methyl)amino]methyl]aniline?
The canonical SMILES for 2-bromo-5-[[1-cyclopropylethyl(methyl)amino]methyl]aniline is CC(C1CC1)N(C)Cc1ccc(Br)c(N)c1.
What is the InChIKey of 2-bromo-5-[[1-cyclopropylethyl(methyl)amino]methyl]aniline?
The InChIKey is QMMNQAWCOAYLAV-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19BrN2/c1-9(11-4-5-11)16(2)8-10-3-6-12(14)13(15)7-10/h3,6-7,9,11H,4-5,8,15H2,1-2H3.
What are the key properties of 2-bromo-5-[[1-cyclopropylethyl(methyl)amino]methyl]aniline?
2-bromo-5-[[1-cyclopropylethyl(methyl)amino]methyl]aniline has a molecular weight of 283.21 g/mol, XLogP of 3.26, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-5-[[1-cyclopropylethyl(methyl)amino]methyl]aniline is sourced from PubChem (CID 115557018), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).