2-(bromomethyl)-N-ethyl-N-(2-ethylbutyl)-4-methylaniline

C16H26BrN — CID 114054619

IUPAC2-(bromomethyl)-N-ethyl-N-(2-ethylbutyl)-4-methylaniline
SMILESCCC(CC)CN(CC)c1ccc(C)cc1CBr
InChIInChI=1S/C16H26BrN/c1-5-14(6-2)12-18(7-3)16-9-8-13(4)10-15(16)11-17/h8-10,14H,5-7,11-12H2,1-4H3
InChIKeyICBFIBDKTKMXEE-UHFFFAOYSA-N
MW312.30 g/mol
LogP5.15
Rot. Bonds7

About 2-(bromomethyl)-N-ethyl-N-(2-ethylbutyl)-4-methylaniline

2-(bromomethyl)-N-ethyl-N-(2-ethylbutyl)-4-methylaniline (PubChem CID 114054619) has the molecular formula C16H26BrN and a molecular weight of 312.30 g/mol. Its IUPAC name is 2-(bromomethyl)-N-ethyl-N-(2-ethylbutyl)-4-methylaniline.

Molecular Properties

Compound Name2-(bromomethyl)-N-ethyl-N-(2-ethylbutyl)-4-methylaniline
PubChem CID114054619
Molecular FormulaC16H26BrN
Molecular Weight312.30 g/mol
Exact Mass311.12
IUPAC Name2-(bromomethyl)-N-ethyl-N-(2-ethylbutyl)-4-methylaniline
SMILESCCC(CC)CN(CC)c1ccc(C)cc1CBr
InChIInChI=1S/C16H26BrN/c1-5-14(6-2)12-18(7-3)16-9-8-13(4)10-15(16)11-17/h8-10,14H,5-7,11-12H2,1-4H3
InChIKeyICBFIBDKTKMXEE-UHFFFAOYSA-N
XLogP5.15
TPSA3.24 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds7
Heavy Atoms18
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500312.30
LogP ≤ 55.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

2-(aminomethyl)-N-ethyl-N-(2-ethylbutyl)-4-methylaniline
CID 114016626
N-ethyl-4-methyl-2-(methylaminomethyl)-N-(2-methylbutyl)aniline
CID 114055099
2-[ethyl(2-ethylbutyl)amino]-5-methylbenzenecarbothioamide
CID 107928650
2-(bromomethyl)-4-chloro-N-ethyl-N-(2-methylpropyl)aniline
CID 107080090
N,N-diethyl-4-methyl-2-[(propan-2-ylamino)methyl]aniline
CID 114054861
1-[3-bromo-4-[ethyl(2-ethylbutyl)amino]phenyl]ethanol
CID 63541259
2-[ethyl(2-ethylbutyl)amino]-4-methylbenzenecarboximidamide
CID 62308130
2-(aminomethyl)-N-ethyl-N-(2-ethylbutyl)-4-(trifluoromethyl)aniline
CID 43587076
2-(2-aminobutyl)-4-chloro-N-ethyl-N-(2-ethylbutyl)aniline
CID 114861221
3-N-ethyl-3-N-(2-ethylbutyl)-2-methylbenzene-1,3-diamine
CID 63076761
3-bromo-4-[ethyl(2-ethylbutyl)amino]benzaldehyde
CID 114062178
2-[(1R)-1-aminoethyl]-N-ethyl-N-(2-ethylbutyl)-4-fluoroaniline
CID 63368605

Frequently Asked Questions

What is the IUPAC name of 2-(bromomethyl)-N-ethyl-N-(2-ethylbutyl)-4-methylaniline?
The IUPAC name of 2-(bromomethyl)-N-ethyl-N-(2-ethylbutyl)-4-methylaniline (CID 114054619) is 2-(bromomethyl)-N-ethyl-N-(2-ethylbutyl)-4-methylaniline.
What is the SMILES notation for 2-(bromomethyl)-N-ethyl-N-(2-ethylbutyl)-4-methylaniline?
The canonical SMILES for 2-(bromomethyl)-N-ethyl-N-(2-ethylbutyl)-4-methylaniline is CCC(CC)CN(CC)c1ccc(C)cc1CBr.
What is the InChIKey of 2-(bromomethyl)-N-ethyl-N-(2-ethylbutyl)-4-methylaniline?
The InChIKey is ICBFIBDKTKMXEE-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H26BrN/c1-5-14(6-2)12-18(7-3)16-9-8-13(4)10-15(16)11-17/h8-10,14H,5-7,11-12H2,1-4H3.
What are the key properties of 2-(bromomethyl)-N-ethyl-N-(2-ethylbutyl)-4-methylaniline?
2-(bromomethyl)-N-ethyl-N-(2-ethylbutyl)-4-methylaniline has a molecular weight of 312.30 g/mol, XLogP of 5.15, 7 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(bromomethyl)-N-ethyl-N-(2-ethylbutyl)-4-methylaniline is sourced from PubChem (CID 114054619), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).