4-bromo-3-[[(2,2-dimethylcyclopropyl)amino]methyl]aniline

C12H17BrN2 — CID 115297673

IUPAC4-bromo-3-[[(2,2-dimethylcyclopropyl)amino]methyl]aniline
SMILESCC1(C)CC1NCc1cc(N)ccc1Br
InChIInChI=1S/C12H17BrN2/c1-12(2)6-11(12)15-7-8-5-9(14)3-4-10(8)13/h3-5,11,15H,6-7,14H2,1-2H3
InChIKeyAFMOMBJLVGUYAP-UHFFFAOYSA-N
MW269.19 g/mol
LogP2.92
Rot. Bonds3

About 4-bromo-3-[[(2,2-dimethylcyclopropyl)amino]methyl]aniline

4-bromo-3-[[(2,2-dimethylcyclopropyl)amino]methyl]aniline (PubChem CID 115297673) has the molecular formula C12H17BrN2 and a molecular weight of 269.19 g/mol. Its IUPAC name is 4-bromo-3-[[(2,2-dimethylcyclopropyl)amino]methyl]aniline.

Molecular Properties

Compound Name4-bromo-3-[[(2,2-dimethylcyclopropyl)amino]methyl]aniline
PubChem CID115297673
Molecular FormulaC12H17BrN2
Molecular Weight269.19 g/mol
Exact Mass268.06
IUPAC Name4-bromo-3-[[(2,2-dimethylcyclopropyl)amino]methyl]aniline
SMILESCC1(C)CC1NCc1cc(N)ccc1Br
InChIInChI=1S/C12H17BrN2/c1-12(2)6-11(12)15-7-8-5-9(14)3-4-10(8)13/h3-5,11,15H,6-7,14H2,1-2H3
InChIKeyAFMOMBJLVGUYAP-UHFFFAOYSA-N
XLogP2.92
TPSA38.05 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.19
LogP ≤ 52.92
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

4-bromo-3-[[(1-methylcyclopentyl)amino]methyl]aniline
CID 115297761
N-[(5-bromo-2-fluorophenyl)methyl]-2,2-dimethylcyclopropan-1-amine
CID 61221751
N-[(4-bromo-2-fluorophenyl)methyl]-2,2-dimethylcyclopropan-1-amine
CID 61222285
N-[(4-bromo-5-chlorothiophen-2-yl)methyl]-2,2-dimethylcyclopropan-1-amine
CID 102835259
N-[(2-methoxy-5-methylphenyl)methyl]-2,2-dimethylcyclopropan-1-amine
CID 61223569
4-bromo-3-[(2,6-dimethylpiperidin-1-yl)methyl]aniline
CID 113281280
4-bromo-3-[(2,2-difluoroethylamino)methyl]aniline
CID 115407534
4-bromo-3-[(2,2,6,6-tetramethylmorpholin-4-yl)methyl]aniline
CID 102744368
N-[(2-bromo-5-chlorophenyl)methyl]-1,7,7-trimethylbicyclo[2.2.1]heptan-2-amine
CID 66161061
N-[(2-bromo-5-methoxyphenyl)methyl]cyclopropanamine
CID 43163816
4-bromo-3-(3-chloropropyl)aniline
CID 118834574
N-[(5-amino-2-bromophenyl)methyl]-1-methylpyrazol-3-amine
CID 103568674

Frequently Asked Questions

What is the IUPAC name of 4-bromo-3-[[(2,2-dimethylcyclopropyl)amino]methyl]aniline?
The IUPAC name of 4-bromo-3-[[(2,2-dimethylcyclopropyl)amino]methyl]aniline (CID 115297673) is 4-bromo-3-[[(2,2-dimethylcyclopropyl)amino]methyl]aniline.
What is the SMILES notation for 4-bromo-3-[[(2,2-dimethylcyclopropyl)amino]methyl]aniline?
The canonical SMILES for 4-bromo-3-[[(2,2-dimethylcyclopropyl)amino]methyl]aniline is CC1(C)CC1NCc1cc(N)ccc1Br.
What is the InChIKey of 4-bromo-3-[[(2,2-dimethylcyclopropyl)amino]methyl]aniline?
The InChIKey is AFMOMBJLVGUYAP-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17BrN2/c1-12(2)6-11(12)15-7-8-5-9(14)3-4-10(8)13/h3-5,11,15H,6-7,14H2,1-2H3.
What are the key properties of 4-bromo-3-[[(2,2-dimethylcyclopropyl)amino]methyl]aniline?
4-bromo-3-[[(2,2-dimethylcyclopropyl)amino]methyl]aniline has a molecular weight of 269.19 g/mol, XLogP of 2.92, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-3-[[(2,2-dimethylcyclopropyl)amino]methyl]aniline is sourced from PubChem (CID 115297673), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).