3-[[bis(2-methylpropyl)amino]methyl]-2-bromoaniline

C15H25BrN2 — CID 114048474

IUPAC3-[[bis(2-methylpropyl)amino]methyl]-2-bromoaniline
SMILESCC(C)CN(Cc1cccc(N)c1Br)CC(C)C
InChIInChI=1S/C15H25BrN2/c1-11(2)8-18(9-12(3)4)10-13-6-5-7-14(17)15(13)16/h5-7,11-12H,8-10,17H2,1-4H3
InChIKeyABQJDIXQZVMAAM-UHFFFAOYSA-N
MW313.28 g/mol
LogP4.15
Rot. Bonds6

About 3-[[bis(2-methylpropyl)amino]methyl]-2-bromoaniline

3-[[bis(2-methylpropyl)amino]methyl]-2-bromoaniline (PubChem CID 114048474) has the molecular formula C15H25BrN2 and a molecular weight of 313.28 g/mol. Its IUPAC name is 3-[[bis(2-methylpropyl)amino]methyl]-2-bromoaniline.

Molecular Properties

Compound Name3-[[bis(2-methylpropyl)amino]methyl]-2-bromoaniline
PubChem CID114048474
Molecular FormulaC15H25BrN2
Molecular Weight313.28 g/mol
Exact Mass312.12
IUPAC Name3-[[bis(2-methylpropyl)amino]methyl]-2-bromoaniline
SMILESCC(C)CN(Cc1cccc(N)c1Br)CC(C)C
InChIInChI=1S/C15H25BrN2/c1-11(2)8-18(9-12(3)4)10-13-6-5-7-14(17)15(13)16/h5-7,11-12H,8-10,17H2,1-4H3
InChIKeyABQJDIXQZVMAAM-UHFFFAOYSA-N
XLogP4.15
TPSA29.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.28
LogP ≤ 54.15
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

methyl 2-amino-6-[[bis(2-methylpropyl)amino]methyl]benzoate
CID 104824380
2-[2-[bis(2-methylpropyl)amino]ethyl]aniline
CID 62495732
2-[[bis(2-methylpropyl)amino]methyl]-6-nitroaniline
CID 107350943
3-[[bis(3-methylbutyl)amino]methyl]-2-fluoroaniline
CID 107869377
2-methyl-3-[[2-methylpropyl(propan-2-yl)amino]methyl]aniline
CID 55001135
2-[[bis(2-methylpropyl)amino]methyl]benzaldehyde
CID 91656478
2-[(3-bromo-2-hydroxyphenyl)methyl-(2-methylpropyl)amino]acetamide
CID 82978692
3-[[(2-bromophenyl)methyl-(2-methylpropyl)amino]methyl]-2-fluorophenol
CID 167923785
2-bromo-3-[[(4-bromothiophen-2-yl)methyl-methylamino]methyl]aniline
CID 114048491
2-[[bis(2-methylpropyl)amino]methyl]-5-methoxyaniline
CID 115413853
2-[2-[[bis(2-methylpropyl)amino]methyl]phenyl]acetohydrazide
CID 115465400
2-[[ethyl(2-methylpropyl)amino]methyl]-3-fluoroaniline
CID 63330668

Frequently Asked Questions

What is the IUPAC name of 3-[[bis(2-methylpropyl)amino]methyl]-2-bromoaniline?
The IUPAC name of 3-[[bis(2-methylpropyl)amino]methyl]-2-bromoaniline (CID 114048474) is 3-[[bis(2-methylpropyl)amino]methyl]-2-bromoaniline.
What is the SMILES notation for 3-[[bis(2-methylpropyl)amino]methyl]-2-bromoaniline?
The canonical SMILES for 3-[[bis(2-methylpropyl)amino]methyl]-2-bromoaniline is CC(C)CN(Cc1cccc(N)c1Br)CC(C)C.
What is the InChIKey of 3-[[bis(2-methylpropyl)amino]methyl]-2-bromoaniline?
The InChIKey is ABQJDIXQZVMAAM-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H25BrN2/c1-11(2)8-18(9-12(3)4)10-13-6-5-7-14(17)15(13)16/h5-7,11-12H,8-10,17H2,1-4H3.
What are the key properties of 3-[[bis(2-methylpropyl)amino]methyl]-2-bromoaniline?
3-[[bis(2-methylpropyl)amino]methyl]-2-bromoaniline has a molecular weight of 313.28 g/mol, XLogP of 4.15, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[bis(2-methylpropyl)amino]methyl]-2-bromoaniline is sourced from PubChem (CID 114048474), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).