3-bromo-N-methyl-4-[1-(methylamino)ethyl]-N-(2-methylpropyl)aniline

C14H23BrN2 — CID 114068929

IUPAC3-bromo-N-methyl-4-[1-(methylamino)ethyl]-N-(2-methylpropyl)aniline
SMILESCNC(C)c1ccc(N(C)CC(C)C)cc1Br
InChIInChI=1S/C14H23BrN2/c1-10(2)9-17(5)12-6-7-13(11(3)16-4)14(15)8-12/h6-8,10-11,16H,9H2,1-5H3
InChIKeyXQILQWVMNZDWFC-UHFFFAOYSA-N
MW299.26 g/mol
LogP3.82
Rot. Bonds5

About 3-bromo-N-methyl-4-[1-(methylamino)ethyl]-N-(2-methylpropyl)aniline

3-bromo-N-methyl-4-[1-(methylamino)ethyl]-N-(2-methylpropyl)aniline (PubChem CID 114068929) has the molecular formula C14H23BrN2 and a molecular weight of 299.26 g/mol. Its IUPAC name is 3-bromo-N-methyl-4-[1-(methylamino)ethyl]-N-(2-methylpropyl)aniline.

Molecular Properties

Compound Name3-bromo-N-methyl-4-[1-(methylamino)ethyl]-N-(2-methylpropyl)aniline
PubChem CID114068929
Molecular FormulaC14H23BrN2
Molecular Weight299.26 g/mol
Exact Mass298.10
IUPAC Name3-bromo-N-methyl-4-[1-(methylamino)ethyl]-N-(2-methylpropyl)aniline
SMILESCNC(C)c1ccc(N(C)CC(C)C)cc1Br
InChIInChI=1S/C14H23BrN2/c1-10(2)9-17(5)12-6-7-13(11(3)16-4)14(15)8-12/h6-8,10-11,16H,9H2,1-5H3
InChIKeyXQILQWVMNZDWFC-UHFFFAOYSA-N
XLogP3.82
TPSA15.27 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.26
LogP ≤ 53.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

3-bromo-N-methyl-4-[1-(methylamino)ethyl]-N-[(2-methylcyclopropyl)methyl]aniline
CID 114069158
3-bromo-4-[1-(ethylamino)ethyl]-N-methyl-N-prop-2-enylaniline
CID 114069204
5-[(3-bromophenyl)methyl-methylamino]-2-[1-(methylamino)ethyl]phenol
CID 79590480
N-methyl-4-(methylaminomethyl)-N-(2-methylpropyl)aniline
CID 43281929
(1S)-1-(2-bromophenyl)-N-methylethanamine
CID 30122083
5-bromo-N-methyl-2-[1-(methylamino)ethyl]-N-(4-methylpentan-2-yl)aniline
CID 82968358
4-[methyl(2-methylpropyl)amino]phenol
CID 57245584
(1S)-1-(2-bromo-4,5-difluorophenyl)-N-methylethanamine
CID 131091332
4-(ethylaminomethyl)-N-methyl-N-(2-methylpropyl)aniline
CID 43281928
2-[1-(methylamino)ethyl]-5-[methyl(pyridin-4-ylmethyl)amino]phenol
CID 79599888
N-[1-(2,4-dibromophenyl)ethyl]-6-methylheptan-2-amine
CID 60781481
1-[2-bromo-4-[cyclopentylmethyl(methyl)amino]phenyl]ethanol
CID 114069779

Frequently Asked Questions

What is the IUPAC name of 3-bromo-N-methyl-4-[1-(methylamino)ethyl]-N-(2-methylpropyl)aniline?
The IUPAC name of 3-bromo-N-methyl-4-[1-(methylamino)ethyl]-N-(2-methylpropyl)aniline (CID 114068929) is 3-bromo-N-methyl-4-[1-(methylamino)ethyl]-N-(2-methylpropyl)aniline.
What is the SMILES notation for 3-bromo-N-methyl-4-[1-(methylamino)ethyl]-N-(2-methylpropyl)aniline?
The canonical SMILES for 3-bromo-N-methyl-4-[1-(methylamino)ethyl]-N-(2-methylpropyl)aniline is CNC(C)c1ccc(N(C)CC(C)C)cc1Br.
What is the InChIKey of 3-bromo-N-methyl-4-[1-(methylamino)ethyl]-N-(2-methylpropyl)aniline?
The InChIKey is XQILQWVMNZDWFC-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H23BrN2/c1-10(2)9-17(5)12-6-7-13(11(3)16-4)14(15)8-12/h6-8,10-11,16H,9H2,1-5H3.
What are the key properties of 3-bromo-N-methyl-4-[1-(methylamino)ethyl]-N-(2-methylpropyl)aniline?
3-bromo-N-methyl-4-[1-(methylamino)ethyl]-N-(2-methylpropyl)aniline has a molecular weight of 299.26 g/mol, XLogP of 3.82, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-N-methyl-4-[1-(methylamino)ethyl]-N-(2-methylpropyl)aniline is sourced from PubChem (CID 114068929), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).