3-bromo-2-[[butan-2-yl(methyl)amino]methyl]aniline

C12H19BrN2 — CID 43272505

IUPAC3-bromo-2-[[butan-2-yl(methyl)amino]methyl]aniline
SMILESCCC(C)N(C)Cc1c(N)cccc1Br
InChIInChI=1S/C12H19BrN2/c1-4-9(2)15(3)8-10-11(13)6-5-7-12(10)14/h5-7,9H,4,8,14H2,1-3H3
InChIKeyVOUNZLDDVNTNMX-UHFFFAOYSA-N
MW271.20 g/mol
LogP3.26
Rot. Bonds4

About 3-bromo-2-[[butan-2-yl(methyl)amino]methyl]aniline

3-bromo-2-[[butan-2-yl(methyl)amino]methyl]aniline (PubChem CID 43272505) has the molecular formula C12H19BrN2 and a molecular weight of 271.20 g/mol. Its IUPAC name is 3-bromo-2-[[butan-2-yl(methyl)amino]methyl]aniline.

Molecular Properties

Compound Name3-bromo-2-[[butan-2-yl(methyl)amino]methyl]aniline
PubChem CID43272505
Molecular FormulaC12H19BrN2
Molecular Weight271.20 g/mol
Exact Mass270.07
IUPAC Name3-bromo-2-[[butan-2-yl(methyl)amino]methyl]aniline
SMILESCCC(C)N(C)Cc1c(N)cccc1Br
InChIInChI=1S/C12H19BrN2/c1-4-9(2)15(3)8-10-11(13)6-5-7-12(10)14/h5-7,9H,4,8,14H2,1-3H3
InChIKeyVOUNZLDDVNTNMX-UHFFFAOYSA-N
XLogP3.26
TPSA29.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.20
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

3-bromo-2-[[methyl(propan-2-yl)amino]methyl]aniline
CID 43349648
3-bromo-2-[[1-(2-fluorophenyl)ethyl-methylamino]methyl]aniline
CID 62980354
3-bromo-2-[[methyl(2-propan-2-yloxyethyl)amino]methyl]aniline
CID 81059371
3-[[butan-2-yl(methyl)amino]methyl]-2-fluoroaniline
CID 107347223
3-bromo-2-[[2-methoxyethyl(1-methoxypropan-2-yl)amino]methyl]aniline
CID 55000472
3-[(2-amino-6-fluorophenyl)methyl-methylamino]butanenitrile
CID 63330722
N-[(2-amino-6-bromophenyl)methyl]-1-ethyl-N-methylpiperidin-4-amine
CID 55004344
3-bromo-2-[[furan-2-ylmethyl(methyl)amino]methyl]aniline
CID 43526581
3-bromo-2-[[methyl-[(4-methylphenyl)methyl]amino]methyl]aniline
CID 43349678
2-[[benzyl(ethyl)amino]methyl]-3-bromoaniline
CID 43168955
3-chloro-2-[[methyl(1-methylsulfanylpropan-2-yl)amino]methyl]aniline
CID 112657683
3-[(2-amino-6-bromophenyl)methyl-methylamino]benzonitrile
CID 62970427

Frequently Asked Questions

What is the IUPAC name of 3-bromo-2-[[butan-2-yl(methyl)amino]methyl]aniline?
The IUPAC name of 3-bromo-2-[[butan-2-yl(methyl)amino]methyl]aniline (CID 43272505) is 3-bromo-2-[[butan-2-yl(methyl)amino]methyl]aniline.
What is the SMILES notation for 3-bromo-2-[[butan-2-yl(methyl)amino]methyl]aniline?
The canonical SMILES for 3-bromo-2-[[butan-2-yl(methyl)amino]methyl]aniline is CCC(C)N(C)Cc1c(N)cccc1Br.
What is the InChIKey of 3-bromo-2-[[butan-2-yl(methyl)amino]methyl]aniline?
The InChIKey is VOUNZLDDVNTNMX-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H19BrN2/c1-4-9(2)15(3)8-10-11(13)6-5-7-12(10)14/h5-7,9H,4,8,14H2,1-3H3.
What are the key properties of 3-bromo-2-[[butan-2-yl(methyl)amino]methyl]aniline?
3-bromo-2-[[butan-2-yl(methyl)amino]methyl]aniline has a molecular weight of 271.20 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 3-bromo-2-[[butan-2-yl(methyl)amino]methyl]aniline is sourced from PubChem (CID 43272505), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).