3-bromo-N-(cyclobutylmethyl)-N-ethyl-4-(methylaminomethyl)aniline

C15H23BrN2 — CID 114060875

IUPAC3-bromo-N-(cyclobutylmethyl)-N-ethyl-4-(methylaminomethyl)aniline
SMILESCCN(CC1CCC1)c1ccc(CNC)c(Br)c1
InChIInChI=1S/C15H23BrN2/c1-3-18(11-12-5-4-6-12)14-8-7-13(10-17-2)15(16)9-14/h7-9,12,17H,3-6,10-11H2,1-2H3
InChIKeyUEXRDEIBHHUFOW-UHFFFAOYSA-N
MW311.27 g/mol
LogP3.79
Rot. Bonds6

About 3-bromo-N-(cyclobutylmethyl)-N-ethyl-4-(methylaminomethyl)aniline

3-bromo-N-(cyclobutylmethyl)-N-ethyl-4-(methylaminomethyl)aniline (PubChem CID 114060875) has the molecular formula C15H23BrN2 and a molecular weight of 311.27 g/mol. Its IUPAC name is 3-bromo-N-(cyclobutylmethyl)-N-ethyl-4-(methylaminomethyl)aniline.

Molecular Properties

Compound Name3-bromo-N-(cyclobutylmethyl)-N-ethyl-4-(methylaminomethyl)aniline
PubChem CID114060875
Molecular FormulaC15H23BrN2
Molecular Weight311.27 g/mol
Exact Mass310.10
IUPAC Name3-bromo-N-(cyclobutylmethyl)-N-ethyl-4-(methylaminomethyl)aniline
SMILESCCN(CC1CCC1)c1ccc(CNC)c(Br)c1
InChIInChI=1S/C15H23BrN2/c1-3-18(11-12-5-4-6-12)14-8-7-13(10-17-2)15(16)9-14/h7-9,12,17H,3-6,10-11H2,1-2H3
InChIKeyUEXRDEIBHHUFOW-UHFFFAOYSA-N
XLogP3.79
TPSA15.27 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.27
LogP ≤ 53.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_D(198)', 'substructure': 'N/A'}

Analyze 3-bromo-N-(cyclobutylmethyl)-N-ethyl-4-(methylaminomethyl)aniline with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(1R)-1-[2-bromo-4-[cyclobutylmethyl(ethyl)amino]phenyl]ethanol
CID 114069882
[4-[cyclobutylmethyl(ethyl)amino]-2-(trifluoromethyl)phenyl]methanol
CID 107399684
N-(cyclobutylmethyl)-4-[(cyclopropylamino)methyl]-N-ethylaniline
CID 107399942
2-amino-4-[cyclobutylmethyl(ethyl)amino]benzenesulfonamide
CID 107397185
N-(cyclobutylmethyl)-N-ethyl-3-(ethylaminomethyl)-5-fluoroaniline
CID 107402449
N-(cyclobutylmethyl)-N-ethyl-2-(ethylaminomethyl)-4-fluoroaniline
CID 107399877
3-bromo-N-(cyclobutylmethyl)-N-ethylpyridin-2-amine
CID 107400762
5-bromo-N-(cyclopropylmethyl)-N-ethyl-2-(ethylaminomethyl)aniline
CID 63956035
4-(aminomethyl)-3-bromo-N,N-diethylaniline
CID 107274646
3-chloro-N-(cyclobutylmethyl)-N-ethyl-2-(methylaminomethyl)aniline
CID 107399886
2-chloro-4-[cyclobutylmethyl(ethyl)amino]benzenecarbothioamide
CID 107398803
N-(cyclobutylmethyl)-N-ethyl-3-methyl-5-(methylaminomethyl)pyridin-2-amine
CID 107399895

Frequently Asked Questions

What is the IUPAC name of 3-bromo-N-(cyclobutylmethyl)-N-ethyl-4-(methylaminomethyl)aniline?
The IUPAC name of 3-bromo-N-(cyclobutylmethyl)-N-ethyl-4-(methylaminomethyl)aniline (CID 114060875) is 3-bromo-N-(cyclobutylmethyl)-N-ethyl-4-(methylaminomethyl)aniline.
What is the SMILES notation for 3-bromo-N-(cyclobutylmethyl)-N-ethyl-4-(methylaminomethyl)aniline?
The canonical SMILES for 3-bromo-N-(cyclobutylmethyl)-N-ethyl-4-(methylaminomethyl)aniline is CCN(CC1CCC1)c1ccc(CNC)c(Br)c1.
What is the InChIKey of 3-bromo-N-(cyclobutylmethyl)-N-ethyl-4-(methylaminomethyl)aniline?
The InChIKey is UEXRDEIBHHUFOW-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H23BrN2/c1-3-18(11-12-5-4-6-12)14-8-7-13(10-17-2)15(16)9-14/h7-9,12,17H,3-6,10-11H2,1-2H3.
What are the key properties of 3-bromo-N-(cyclobutylmethyl)-N-ethyl-4-(methylaminomethyl)aniline?
3-bromo-N-(cyclobutylmethyl)-N-ethyl-4-(methylaminomethyl)aniline has a molecular weight of 311.27 g/mol, XLogP of 3.79, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-N-(cyclobutylmethyl)-N-ethyl-4-(methylaminomethyl)aniline is sourced from PubChem (CID 114060875), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).